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Showing metabocard for Bromocriptine (HMDB0015331)

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enzymes (20)transporters (1) Show 21 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2022-03-07 02:51:57 UTC
HMDB IDHMDB0015331
Secondary Accession Numbers
  • HMDB15331
Metabolite Identification
Common NameBromocriptine
DescriptionBromocriptine, also known as parlodel, belongs to the class of organic compounds known as lysergamides. These are amides of Lysergic acids. Bromocriptine is a drug which is used for the treatment of galactorrhea due to hyperprolactinemia, prolactin-dependent menstrual disorders and infertility, prolactin-secreting adenomas, prolactin-dependent male hypogonadism, as adjunct therapy to surgery or radiotherapy for acromegaly or as monotherapy is special cases, as monotherapy in early parksinsonian syndrome or as an adjunct with levodopa in advanced cases with motor complications. bromocriptine has also been used off-label to treat restless legs syndrome and neuroleptic malignant syndrome. Bromocriptine is a very strong basic compound (based on its pKa). Bromocriptine use has been anecdotally associated with causing or worsening psychotic symptoms (its mechanism is in opposition of most antipsychotics, whose mechanisms generally block dopamine receptors). Bromocriptine is a potentially toxic compound. Bromocriptine is a semisynthetic derivative of a natural ergot alkaloid, ergocryptine (a derivative of lysergic acid), which is synthesized by bromination of ergocryptine using N-bromosuccinimide. Since the late 1980s it has been used, off-label, to reduce the symptoms of cocaine withdrawal but the evidence for this use is poor. It is a bile salt export pump inhibitor. As of July 2017, bromocriptine was marketed under many brand names worldwide, including Abergin, Barlolin, Brameston, Brocriptin, Brom, Broma-Del, Bromergocryptine, Bromergon, Bromicon, Bromocorn, Bromocriptin, Bromocriptina, Bromocriptine, Bromocriptine mesilate, Bromocriptine mesylate, Bromocriptine methanesulfonate, Bromocriptini mesilas, Bromocriptinmesilat, Bromodel, Bromokriptin, Bromolac, Bromotine, Bromtine, Brotin, Butin, Corpadel, Cripsa, Criptine, Criten, Cycloset, Degala, Demil, Deparo, Deprolac, Diacriptin, Dopagon, Erenant, Grifocriptina, Gynodel, kirim, Kriptonal, Lactodel, Medocriptine, Melen, Padoparine, Palolactin, Parlodel, Pravidel, Proctinal, Ronalin, Semi-Brom, Serocriptin, Serocryptin, Suplac, Syntocriptine, Umprel, Unew, Updopa, Upnol B, and Volbro. Bromocriptine is a potent agonist at dopamine D2 receptors and various serotonin receptors. Bromocriptine (originally marketed as Parlodel, subsequently under many names) is an ergoline derivative and dopamine agonist that is used in the treatment of pituitary tumors, Parkinson's disease (PD), hyperprolactinaemia, neuroleptic malignant syndrome, and type 2 diabetes. Most frequent side effects are nausea, orthostatic hypotension, headaches, and vomiting through stimulation of the brainstem vomiting centre.
Structure
Data?1582753285
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015331 (Bromocriptine)

1200
  Mrv0541 02231215192D          

 45 51  0  0  1  0            999 V2000
    7.7908   -3.2238    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    1.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0015331 (Bromocriptine)

HMDB0015331
     RDKit          3D
Bromocriptine
 83 89  0  0  0  0  0  0  0  0999 V2000
   -4.1963    3.5565    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 79  1  0
 39 80  1  0
 40 81  1  0
 40 82  1  0
 40 83  1  0
M  END
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3D SDF for HMDB0015331 (Bromocriptine)

1200
  Mrv0541 02231215192D          

 45 51  0  0  1  0            999 V2000
    7.7908   -3.2238    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    1.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    2.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0015331

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1

> <INCHI_KEY>
OZVBMTJYIDMWIL-AYFBDAFISA-N

> <FORMULA>
C32H40BrN5O5

> <MOLECULAR_WEIGHT>
654.595

> <EXACT_MASS>
653.221282062

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
66.43538723439508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,7R)-10-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.8871678083333325

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.12967619452806

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.677615603064185

> <JCHEM_PKA_STRONGEST_BASIC>
6.713916261746808

> <JCHEM_POLAR_SURFACE_AREA>
118.20999999999998

> <JCHEM_REFRACTIVITY>
165.51239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromocriptine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015331 (Bromocriptine)

HMDB0015331
     RDKit          3D
Bromocriptine
 83 89  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for HMDB0015331 (Bromocriptine)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1200                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Br   UNK     0      14.543  -6.018   0.000  0.00  0.00          Br+0
HETATM    2  O   UNK     0       4.559   3.271   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.641   4.829   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.434   2.398   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.874   8.422   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.152  -1.394   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       6.705   4.519   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       5.442   7.328   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       6.477   0.922   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      10.592  -1.394   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      12.412  -7.733   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.541   6.078   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.173   4.674   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.606   5.768   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.085   6.549   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.702   2.252   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.534   8.560   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.080   8.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.025   3.022   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.974   7.172   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.138   5.613   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.676   1.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.038   6.862   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.157  -0.359   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.168   1.418   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.483  -0.618   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.820  -1.383   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.567  -2.998   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.209  -0.581   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.570   6.707   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.406   8.267   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.233  -3.768   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.832  -2.987   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.901  -3.768   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.233  -5.308   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.901  -5.308   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.567  -6.078   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.934  -0.640   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.592  -7.682   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.036  -6.335   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.832  -6.089   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.209  -8.495   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.820  -7.693   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0       3.719   5.160   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      11.639  -2.390   0.000  0.00  0.00           H+0
CONECT    1   40                                                            
CONECT    2   13   16                                                       
CONECT    3   13                                                            
CONECT    4   19                                                            
CONECT    5   20                                                            
CONECT    6   26                                                            
CONECT    7   13   14   19                                                  
CONECT    8   12   17   20                                                  
CONECT    9   16   26                                                       
CONECT   10   28   29   38                                                  
CONECT   11   39   40                                                       
CONECT   12    8   13   15   44                                             
CONECT   13    2    3    7   12                                             
CONECT   14    7   20   21                                                  
CONECT   15   12   18                                                       
CONECT   16    2    9   19   22                                             
CONECT   17    8   18                                                       
CONECT   18   15   17                                                       
CONECT   19    4    7   16                                                  
CONECT   20    5    8   14                                                  
CONECT   21   14   23                                                       
CONECT   22   16   24   25                                                  
CONECT   23   21   30   31                                                  
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26    6    9   27                                                  
CONECT   27   26   29   33                                                  
CONECT   28   10   32   34   45                                             
CONECT   29   10   27                                                       
CONECT   30   23                                                            
CONECT   31   23                                                            
CONECT   32   28   33   35                                                  
CONECT   33   27   32                                                       
CONECT   34   28   36                                                       
CONECT   35   32   37   41                                                  
CONECT   36   34   37   40                                                  
CONECT   37   35   36   39                                                  
CONECT   38   10                                                            
CONECT   39   11   37   42                                                  
CONECT   40    1   11   36                                                  
CONECT   41   35   43                                                       
CONECT   42   39   43                                                       
CONECT   43   41   42                                                       
CONECT   44   12                                                            
CONECT   45   28                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END
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3D PDB for HMDB0015331 (Bromocriptine)

COMPND    HMDB0015331
HETATM    1  C1  UNL     1      -4.196   3.557   1.216  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.340   3.263   0.000  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.427   4.483  -0.163  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.508   2.033   0.161  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.319   0.785   0.399  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.257   0.486  -0.710  1.00  0.00           C  
HETATM    7  O1  UNL     1      -5.211   1.297  -0.926  1.00  0.00           O  
HETATM    8  N1  UNL     1      -4.094  -0.677  -1.512  1.00  0.00           N  
HETATM    9  C7  UNL     1      -4.591  -0.980  -2.840  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.303  -2.466  -3.018  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.021  -2.599  -2.222  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.329  -1.782  -0.987  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.078  -1.242  -0.343  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.360  -0.594  -1.358  1.00  0.00           O  
HETATM   15  O3  UNL     1      -1.298  -2.242   0.207  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.885  -1.852   1.457  1.00  0.00           C  
HETATM   17  N2  UNL     1       0.433  -1.252   1.415  1.00  0.00           N  
HETATM   18  C13 UNL     1       1.070  -0.723   2.545  1.00  0.00           C  
HETATM   19  O4  UNL     1       0.419  -0.788   3.658  1.00  0.00           O  
HETATM   20  C14 UNL     1       2.379  -0.103   2.644  1.00  0.00           C  
HETATM   21  C15 UNL     1       2.613   1.062   1.740  1.00  0.00           C  
HETATM   22  C16 UNL     1       3.150   0.901   0.552  1.00  0.00           C  
HETATM   23  C17 UNL     1       3.375   2.076  -0.327  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.651   3.236  -0.160  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.963   4.248  -1.045  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.945   4.114  -2.047  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.663   2.925  -2.192  1.00  0.00           C  
HETATM   28  N3  UNL     1       5.637   2.452  -2.996  1.00  0.00           N  
HETATM   29  C22 UNL     1       5.894   1.165  -2.581  1.00  0.00           C  
HETATM   30 BR1  UNL     1       7.202   0.037  -3.395  1.00  0.00          BR  
HETATM   31  C23 UNL     1       5.084   0.849  -1.528  1.00  0.00           C  
HETATM   32  C24 UNL     1       4.320   1.956  -1.295  1.00  0.00           C  
HETATM   33  C25 UNL     1       4.926  -0.375  -0.695  1.00  0.00           C  
HETATM   34  C26 UNL     1       3.564  -0.398  -0.030  1.00  0.00           C  
HETATM   35  N4  UNL     1       3.357  -1.441   0.908  1.00  0.00           N  
HETATM   36  C27 UNL     1       4.015  -2.681   0.556  1.00  0.00           C  
HETATM   37  C28 UNL     1       3.452  -1.108   2.293  1.00  0.00           C  
HETATM   38  C29 UNL     1      -0.909  -3.062   2.367  1.00  0.00           C  
HETATM   39  C30 UNL     1       0.013  -4.143   1.851  1.00  0.00           C  
HETATM   40  C31 UNL     1      -2.304  -3.650   2.457  1.00  0.00           C  
HETATM   41  C32 UNL     1      -1.845  -0.819   1.893  1.00  0.00           C  
HETATM   42  O5  UNL     1      -2.107  -0.407   3.034  1.00  0.00           O  
HETATM   43  N5  UNL     1      -2.461  -0.343   0.706  1.00  0.00           N  
HETATM   44  H1  UNL     1      -4.877   2.751   1.491  1.00  0.00           H  
HETATM   45  H2  UNL     1      -4.838   4.431   0.930  1.00  0.00           H  
HETATM   46  H3  UNL     1      -3.598   3.862   2.083  1.00  0.00           H  
HETATM   47  H4  UNL     1      -3.995   3.270  -0.881  1.00  0.00           H  
HETATM   48  H5  UNL     1      -2.906   5.395   0.269  1.00  0.00           H  
HETATM   49  H6  UNL     1      -1.481   4.340   0.387  1.00  0.00           H  
HETATM   50  H7  UNL     1      -2.241   4.706  -1.234  1.00  0.00           H  
HETATM   51  H8  UNL     1      -1.746   2.182   0.950  1.00  0.00           H  
HETATM   52  H9  UNL     1      -1.928   1.910  -0.790  1.00  0.00           H  
HETATM   53  H10 UNL     1      -3.896   0.973   1.352  1.00  0.00           H  
HETATM   54  H11 UNL     1      -5.668  -0.771  -2.861  1.00  0.00           H  
HETATM   55  H12 UNL     1      -4.077  -0.436  -3.633  1.00  0.00           H  
HETATM   56  H13 UNL     1      -5.123  -3.024  -2.554  1.00  0.00           H  
HETATM   57  H14 UNL     1      -4.163  -2.705  -4.089  1.00  0.00           H  
HETATM   58  H15 UNL     1      -2.206  -2.085  -2.773  1.00  0.00           H  
HETATM   59  H16 UNL     1      -2.806  -3.641  -1.995  1.00  0.00           H  
HETATM   60  H17 UNL     1      -3.971  -2.336  -0.281  1.00  0.00           H  
HETATM   61  H18 UNL     1      -1.977  -0.181  -1.997  1.00  0.00           H  
HETATM   62  H19 UNL     1       0.907  -1.224   0.492  1.00  0.00           H  
HETATM   63  H20 UNL     1       2.578   0.301   3.683  1.00  0.00           H  
HETATM   64  H21 UNL     1       2.349   2.073   2.040  1.00  0.00           H  
HETATM   65  H22 UNL     1       1.906   3.370   0.585  1.00  0.00           H  
HETATM   66  H23 UNL     1       2.467   5.215  -1.025  1.00  0.00           H  
HETATM   67  H24 UNL     1       4.183   4.909  -2.737  1.00  0.00           H  
HETATM   68  H25 UNL     1       6.092   2.959  -3.765  1.00  0.00           H  
HETATM   69  H26 UNL     1       4.960  -1.233  -1.395  1.00  0.00           H  
HETATM   70  H27 UNL     1       5.750  -0.508   0.032  1.00  0.00           H  
HETATM   71  H28 UNL     1       2.794  -0.586  -0.857  1.00  0.00           H  
HETATM   72  H29 UNL     1       5.045  -2.514   0.193  1.00  0.00           H  
HETATM   73  H30 UNL     1       3.439  -3.117  -0.298  1.00  0.00           H  
HETATM   74  H31 UNL     1       3.982  -3.418   1.374  1.00  0.00           H  
HETATM   75  H32 UNL     1       4.463  -0.748   2.590  1.00  0.00           H  
HETATM   76  H33 UNL     1       3.188  -2.044   2.860  1.00  0.00           H  
HETATM   77  H34 UNL     1      -0.607  -2.845   3.409  1.00  0.00           H  
HETATM   78  H35 UNL     1       0.640  -4.574   2.686  1.00  0.00           H  
HETATM   79  H36 UNL     1       0.711  -3.669   1.154  1.00  0.00           H  
HETATM   80  H37 UNL     1      -0.579  -4.967   1.401  1.00  0.00           H  
HETATM   81  H38 UNL     1      -2.852  -3.007   3.201  1.00  0.00           H  
HETATM   82  H39 UNL     1      -2.329  -4.710   2.701  1.00  0.00           H  
HETATM   83  H40 UNL     1      -2.869  -3.503   1.506  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    4   47
CONECT    3   48   49   50
CONECT    4    5   51   52
CONECT    5    6   43   53
CONECT    6    7    7    8
CONECT    8    9   12
CONECT    9   10   54   55
CONECT   10   11   56   57
CONECT   11   12   58   59
CONECT   12   13   60
CONECT   13   14   15   43
CONECT   14   61
CONECT   15   16
CONECT   16   17   38   41
CONECT   17   18   62
CONECT   18   19   19   20
CONECT   20   21   37   63
CONECT   21   22   22   64
CONECT   22   23   34
CONECT   23   24   24   32
CONECT   24   25   65
CONECT   25   26   26   66
CONECT   26   27   67
CONECT   27   28   32   32
CONECT   28   29   68
CONECT   29   30   31   31
CONECT   31   32   33
CONECT   33   34   69   70
CONECT   34   35   71
CONECT   35   36   37
CONECT   36   72   73   74
CONECT   37   75   76
CONECT   38   39   40   77
CONECT   39   78   79   80
CONECT   40   81   82   83
CONECT   41   42   42   43
END
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SMILES for HMDB0015331 (Bromocriptine)

[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
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INCHI for HMDB0015331 (Bromocriptine)

InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(5'alpha)-2-Bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotamanChEBI
(5'alpha)-2-Bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trioneChEBI
(5'alpha)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotamanChEBI
2-Bromo-alpha-ergocryptineChEBI
2-Bromo-alpha-ergokryptinChEBI
2-Bromo-alpha-ergokryptineChEBI
BromocriptinumChEBI
BromocryptineChEBI
BromoergocriptineChEBI
(5'a)-2-Bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotamanGenerator
(5'Α)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotamanGenerator
(5'a)-2-Bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trioneGenerator
(5'Α)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trioneGenerator
(5'a)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotamanGenerator
(5'Α)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotamanGenerator
2-Bromo-a-ergocryptineGenerator
2-Bromo-α-ergocryptineGenerator
2-Bromo-a-ergokryptinGenerator
2-Bromo-α-ergokryptinGenerator
2-Bromo-a-ergokryptineGenerator
2-Bromo-α-ergokryptineGenerator
BromergocryptineHMDB
BromocriptinHMDB
Bromocriptine methanesulfonateHMDB
BromoergocryptineHMDB
2 Bromo alpha ergocryptineHMDB
2 Bromoergocryptine mesylateHMDB
2 BromoergokryptineHMDB
2-Bromoergocryptine mesylateHMDB
Mesylate, bromocriptineHMDB
Methanesulfonate, 2-bromoergocryptineHMDB
ParlodelHMDB
2 BromoergocryptineHMDB
2 Bromoergocryptine methanesulfonateHMDB
2-BromoergocryptineHMDB
2-Bromoergocryptine methanesulfonateHMDB
2-BromoergokryptineHMDB
Mesylate, 2-bromoergocryptineHMDB
2 Bromo alpha ergokryptineHMDB
Bromocriptine mesylateHMDB
BromocryptinHMDB
Chemical FormulaC32H40BrN5O5
Average Molecular Weight654.595
Monoisotopic Molecular Weight653.221282062
IUPAC Name(4R,7R)-10-bromo-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-(propan-2-yl)-3-oxa-6,9-diazatricyclo[7.3.0.0²,⁶]dodecan-4-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide
Traditional Namebromocriptine
CAS Registry Number25614-03-3
SMILES
[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C
InChI Identifier
InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31-,32+/m1/s1
InChI KeyOZVBMTJYIDMWIL-AYFBDAFISA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as lysergamides. These are amides of Lysergic acids.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassErgoline and derivatives
Sub ClassLysergic acids and derivatives
Direct ParentLysergamides
Alternative Parents
Substituents
  • Lysergic acid amide
  • Indoloquinoline
  • Benzoquinoline
  • N-acyl-alpha amino acid or derivatives
  • Pyrroloquinoline
  • Alpha-amino acid or derivatives
  • Quinoline
  • 3-alkylindole
  • Indole
  • Indole or derivatives
  • Isoindole or derivatives
  • Aralkylamine
  • N-alkylpiperazine
  • Aryl bromide
  • Aryl halide
  • 1,4-diazinane
  • Oxazolidinone
  • Piperazine
  • Substituted pyrrole
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrolidine
  • Pyrrole
  • Tertiary carboxylic acid amide
  • Oxazolidine
  • Carboxamide group
  • Lactam
  • Tertiary amine
  • Tertiary aliphatic amine
  • Orthocarboxylic acid derivative
  • Amino acid or derivatives
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Alkanolamine
  • Carboximidic acid derivative
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Amine
  • Organopnictogen compound
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organohalogen compound
  • Organobromide
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.086 g/LNot Available
LogP3.5Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available244.447http://allccs.zhulab.cn/database/detail?ID=AllCCS00001359
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.086 g/LALOGPS
logP3.2ALOGPS
logP3.89ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.68ChemAxon
pKa (Strongest Basic)6.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area118.21 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity165.51 m³·mol⁻¹ChemAxon
Polarizability66.44 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-271.22430932474
DeepCCS[M+Na]+244.99830932474
AllCCS[M+H]+238.632859911
AllCCS[M+H-H2O]+237.932859911
AllCCS[M+NH4]+239.132859911
AllCCS[M+Na]+239.332859911
AllCCS[M-H]-227.332859911
AllCCS[M+Na-2H]-230.032859911
AllCCS[M+HCOO]-233.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.62 minutes32390414
Predicted by Siyang on May 30, 202214.6375 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.92 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid68.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2742.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid160.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid215.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid151.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid161.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid587.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid604.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)173.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1237.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid588.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1832.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid353.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid449.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate170.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA197.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Bromocriptine[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C5898.6Standard polar33892256
Bromocriptine[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C4251.5Standard non polar33892256
Bromocriptine[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)N1C(=O)[C@](NC(=O)[C@H]3CN(C)[C@]4([H])CC5=C(Br)NC6=CC=CC(=C56)C4=C3)(O[C@@]21O)C(C)C5139.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Bromocriptine,1TMS,isomer #1CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O[Si](C)(C)C)O[C@](NC(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)[NH]6)C[C@H]4N(C)C3)(C(C)C)C(=O)N124653.5Semi standard non polar33892256
Bromocriptine,1TMS,isomer #2CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C(C)C)(N(C(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)[NH]6)C[C@H]4N(C)C3)[Si](C)(C)C)C(=O)N124505.9Semi standard non polar33892256
Bromocriptine,1TMS,isomer #3CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)N6[Si](C)(C)C)C[C@H]4N(C)C3)(C(C)C)C(=O)N124659.1Semi standard non polar33892256
Bromocriptine,2TMS,isomer #1CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O[Si](C)(C)C)O[C@@](C(C)C)(N(C(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)[NH]6)C[C@H]4N(C)C3)[Si](C)(C)C)C(=O)N124511.3Semi standard non polar33892256
Bromocriptine,2TMS,isomer #1CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O[Si](C)(C)C)O[C@@](C(C)C)(N(C(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)[NH]6)C[C@H]4N(C)C3)[Si](C)(C)C)C(=O)N124733.3Standard non polar33892256
Bromocriptine,2TMS,isomer #1CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O[Si](C)(C)C)O[C@@](C(C)C)(N(C(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)[NH]6)C[C@H]4N(C)C3)[Si](C)(C)C)C(=O)N126106.8Standard polar33892256
Bromocriptine,2TMS,isomer #2CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O[Si](C)(C)C)O[C@](NC(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)N6[Si](C)(C)C)C[C@H]4N(C)C3)(C(C)C)C(=O)N124610.7Semi standard non polar33892256
Bromocriptine,2TMS,isomer #2CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O[Si](C)(C)C)O[C@](NC(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)N6[Si](C)(C)C)C[C@H]4N(C)C3)(C(C)C)C(=O)N124699.1Standard non polar33892256
Bromocriptine,2TMS,isomer #2CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O[Si](C)(C)C)O[C@](NC(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)N6[Si](C)(C)C)C[C@H]4N(C)C3)(C(C)C)C(=O)N126116.4Standard polar33892256
Bromocriptine,2TMS,isomer #3CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C(C)C)(N(C(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)N6[Si](C)(C)C)C[C@H]4N(C)C3)[Si](C)(C)C)C(=O)N124536.0Semi standard non polar33892256
Bromocriptine,2TMS,isomer #3CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C(C)C)(N(C(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)N6[Si](C)(C)C)C[C@H]4N(C)C3)[Si](C)(C)C)C(=O)N124747.1Standard non polar33892256
Bromocriptine,2TMS,isomer #3CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C(C)C)(N(C(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)N6[Si](C)(C)C)C[C@H]4N(C)C3)[Si](C)(C)C)C(=O)N126059.1Standard polar33892256
Bromocriptine,3TMS,isomer #1CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O[Si](C)(C)C)O[C@@](C(C)C)(N(C(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)N6[Si](C)(C)C)C[C@H]4N(C)C3)[Si](C)(C)C)C(=O)N124543.0Semi standard non polar33892256
Bromocriptine,3TMS,isomer #1CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O[Si](C)(C)C)O[C@@](C(C)C)(N(C(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)N6[Si](C)(C)C)C[C@H]4N(C)C3)[Si](C)(C)C)C(=O)N124756.7Standard non polar33892256
Bromocriptine,3TMS,isomer #1CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O[Si](C)(C)C)O[C@@](C(C)C)(N(C(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)N6[Si](C)(C)C)C[C@H]4N(C)C3)[Si](C)(C)C)C(=O)N125770.4Standard polar33892256
Bromocriptine,1TBDMS,isomer #1CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O[Si](C)(C)C(C)(C)C)O[C@](NC(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)[NH]6)C[C@H]4N(C)C3)(C(C)C)C(=O)N124845.6Semi standard non polar33892256
Bromocriptine,1TBDMS,isomer #2CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C(C)C)(N(C(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)[NH]6)C[C@H]4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N124721.5Semi standard non polar33892256
Bromocriptine,1TBDMS,isomer #3CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)N6[Si](C)(C)C(C)(C)C)C[C@H]4N(C)C3)(C(C)C)C(=O)N124814.6Semi standard non polar33892256
Bromocriptine,2TBDMS,isomer #1CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O[Si](C)(C)C(C)(C)C)O[C@@](C(C)C)(N(C(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)[NH]6)C[C@H]4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N124896.0Semi standard non polar33892256
Bromocriptine,2TBDMS,isomer #1CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O[Si](C)(C)C(C)(C)C)O[C@@](C(C)C)(N(C(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)[NH]6)C[C@H]4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N125168.4Standard non polar33892256
Bromocriptine,2TBDMS,isomer #1CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O[Si](C)(C)C(C)(C)C)O[C@@](C(C)C)(N(C(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)[NH]6)C[C@H]4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N126104.9Standard polar33892256
Bromocriptine,2TBDMS,isomer #2CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O[Si](C)(C)C(C)(C)C)O[C@](NC(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)N6[Si](C)(C)C(C)(C)C)C[C@H]4N(C)C3)(C(C)C)C(=O)N124966.5Semi standard non polar33892256
Bromocriptine,2TBDMS,isomer #2CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O[Si](C)(C)C(C)(C)C)O[C@](NC(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)N6[Si](C)(C)C(C)(C)C)C[C@H]4N(C)C3)(C(C)C)C(=O)N125142.2Standard non polar33892256
Bromocriptine,2TBDMS,isomer #2CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O[Si](C)(C)C(C)(C)C)O[C@](NC(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)N6[Si](C)(C)C(C)(C)C)C[C@H]4N(C)C3)(C(C)C)C(=O)N126115.0Standard polar33892256
Bromocriptine,2TBDMS,isomer #3CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C(C)C)(N(C(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)N6[Si](C)(C)C(C)(C)C)C[C@H]4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N124890.8Semi standard non polar33892256
Bromocriptine,2TBDMS,isomer #3CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C(C)C)(N(C(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)N6[Si](C)(C)C(C)(C)C)C[C@H]4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N125183.5Standard non polar33892256
Bromocriptine,2TBDMS,isomer #3CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@@](C(C)C)(N(C(=O)[C@@H]3C=C4C5=CC=CC6=C5C(=C(Br)N6[Si](C)(C)C(C)(C)C)C[C@H]4N(C)C3)[Si](C)(C)C(C)(C)C)C(=O)N126059.9Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Bromocriptine GC-MS (Non-derivatized) - 70eV, Positivesplash10-014j-9321002000-4a6a862f3d310c4b1ddc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bromocriptine GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bromocriptine GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bromocriptine GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bromocriptine GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bromocriptine GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bromocriptine GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Bromocriptine GC-MS ("Bromocriptine,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-11-02Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromocriptine 10V, Positive-QTOFsplash10-0udi-0002009000-d51e2392ddc2f88f3e4e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromocriptine 20V, Positive-QTOFsplash10-0fi0-1019002000-5ec9b007ab29026f0c682016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromocriptine 40V, Positive-QTOFsplash10-0udi-6029000000-f3b760903bf99f727a1f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromocriptine 10V, Negative-QTOFsplash10-0udl-0003907000-9135b64a6bbc11172f2a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromocriptine 20V, Negative-QTOFsplash10-0ika-8139817000-f971791e9c2caf9b01752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromocriptine 40V, Negative-QTOFsplash10-01ba-9301000000-344064b476a2087757142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromocriptine 10V, Positive-QTOFsplash10-0udi-0000009000-a432702c23226daf972f2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromocriptine 20V, Positive-QTOFsplash10-0udi-0045019000-a5eeda23fd43d58794692021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromocriptine 40V, Positive-QTOFsplash10-0udi-2049004000-149f9f3768b43e24b56f2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromocriptine 10V, Negative-QTOFsplash10-0udi-0000009000-e2c1692967aaeab3212f2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromocriptine 20V, Negative-QTOFsplash10-0udi-1031319000-12704c05dc3bfba9eb192021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Bromocriptine 40V, Negative-QTOFsplash10-00vi-9143001000-068ff47eb0d7789a1ad22021-10-11Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01200 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01200 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01200
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28858
KEGG Compound IDC06856
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBromocriptine
METLIN IDNot Available
PubChem Compound31101
PDB IDNot Available
ChEBI ID3181
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kvernmo T, Houben J, Sylte I: Receptor-binding and pharmacokinetic properties of dopaminergic agonists. Curr Top Med Chem. 2008;8(12):1049-67. [PubMed:18691132 ]
  2. Lam YW: Clinical pharmacology of dopamine agonists. Pharmacotherapy. 2000 Jan;20(1 Pt 2):17S-25S. [PubMed:10641988 ]
  3. Malgaroli A, Vallar L, Elahi FR, Pozzan T, Spada A, Meldolesi J: Dopamine inhibits cytosolic Ca2+ increases in rat lactotroph cells. Evidence of a dual mechanism of action. J Biol Chem. 1987 Oct 15;262(29):13920-7. [PubMed:2443499 ]
  4. Vallar L, Meldolesi J: Mechanisms of signal transduction at the dopamine D2 receptor. Trends Pharmacol Sci. 1989 Feb;10(2):74-7. [PubMed:2655242 ]
  5. Vallar L, Vicentini LM, Meldolesi J: Inhibition of inositol phosphate production is a late, Ca2+-dependent effect of D2 dopaminergic receptor activation in rat lactotroph cells. J Biol Chem. 1988 Jul 25;263(21):10127-34. [PubMed:2839476 ]
  6. Banihashemi B, Albert PR: Dopamine-D2S receptor inhibition of calcium influx, adenylyl cyclase, and mitogen-activated protein kinase in pituitary cells: distinct Galpha and Gbetagamma requirements. Mol Endocrinol. 2002 Oct;16(10):2393-404. [PubMed:12351703 ]
  7. Nishina Y, Takano K, Yasufuku-Takano J, Teramoto A, Fujita T: Mechanism of D(2) agonist-induced inhibition of GH secretion from human GH-secreting adenoma cells. Endocr J. 2005 Dec;52(6):775-9. [PubMed:16410672 ]

Only showing the first 10 proteins. There are 21 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Cytochrome P450 3A4
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Fernando H, Halpert JR, Davydov DR: Resolution of multiple substrate binding sites in cytochrome P450 3A4: the stoichiometry of the enzyme-substrate complexes probed by FRET and Job's titration. Biochemistry. 2006 Apr 4;45(13):4199-209. [PubMed:16566594 ]
  2. Kvernmo T, Houben J, Sylte I: Receptor-binding and pharmacokinetic properties of dopaminergic agonists. Curr Top Med Chem. 2008;8(12):1049-67. [PubMed:18691132 ]
  3. Nath A, Grinkova YV, Sligar SG, Atkins WM: Ligand binding to cytochrome P450 3A4 in phospholipid bilayer nanodiscs: the effect of model membranes. J Biol Chem. 2007 Sep 28;282(39):28309-20. Epub 2007 Jun 15. [PubMed:17573349 ]
  4. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
2. Cytochrome P450 1A2
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:
CYP1A2
Uniprot ID:
P05177
Molecular weight:
58406.915
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
3. Alpha-2A adrenergic receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Alpha-2 adrenergic receptors mediate the catecholamine- induced inhibition of adenylate cyclase through the action of G proteins. The rank order of potency for agonists of this receptor is oxymetazoline > clonidine > epinephrine > norepinephrine > phenylephrine > dopamine > p-synephrine > p-tyramine > serotonin = p-octopamine. For antagonists, the rank order is yohimbine > phentolamine = mianserine > chlorpromazine = spiperone = prazosin > propanolol > alprenolol = pindolol
Gene Name:
ADRA2A
Uniprot ID:
P08913
Molecular weight:
48956.3
References
  1. de Leeuw van Weenen JE, Parlevliet ET, Maechler P, Havekes LM, Romijn JA, Ouwens DM, Pijl H, Guigas B: The dopamine receptor D2 agonist bromocriptine inhibits glucose-stimulated insulin secretion by direct activation of the alpha2-adrenergic receptors in beta cells. Biochem Pharmacol. 2010 Jun 15;79(12):1827-36. doi: 10.1016/j.bcp.2010.01.029. Epub 2010 Feb 4. [PubMed:20138024 ]
  2. Kvernmo T, Houben J, Sylte I: Receptor-binding and pharmacokinetic properties of dopaminergic agonists. Curr Top Med Chem. 2008;8(12):1049-67. [PubMed:18691132 ]
  3. Lam YW: Clinical pharmacology of dopamine agonists. Pharmacotherapy. 2000 Jan;20(1 Pt 2):17S-25S. [PubMed:10641988 ]
Enzyme Details
4. Alpha-2B adrenergic receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
Alpha-2 adrenergic receptors mediate the catecholamine- induced inhibition of adenylate cyclase through the action of G proteins. The rank order of potency for agonists of this receptor is clonidine > norepinephrine > epinephrine = oxymetazoline > dopamine > p-tyramine = phenylephrine > serotonin > p-synephrine / p-octopamine. For antagonists, the rank order is yohimbine > chlorpromazine > phentolamine > mianserine > spiperone > prazosin > alprenolol > propanolol > pindolol
Gene Name:
ADRA2B
Uniprot ID:
P18089
Molecular weight:
49953.1
References
  1. de Leeuw van Weenen JE, Parlevliet ET, Maechler P, Havekes LM, Romijn JA, Ouwens DM, Pijl H, Guigas B: The dopamine receptor D2 agonist bromocriptine inhibits glucose-stimulated insulin secretion by direct activation of the alpha2-adrenergic receptors in beta cells. Biochem Pharmacol. 2010 Jun 15;79(12):1827-36. doi: 10.1016/j.bcp.2010.01.029. Epub 2010 Feb 4. [PubMed:20138024 ]
  2. Kvernmo T, Houben J, Sylte I: Receptor-binding and pharmacokinetic properties of dopaminergic agonists. Curr Top Med Chem. 2008;8(12):1049-67. [PubMed:18691132 ]
  3. Lam YW: Clinical pharmacology of dopamine agonists. Pharmacotherapy. 2000 Jan;20(1 Pt 2):17S-25S. [PubMed:10641988 ]
Enzyme Details
5. D(2) dopamine receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
This is one of the five types (D1 to D5) of receptors for dopamine. The activity of this receptor is mediated by G proteins which inhibit adenylyl cyclase
Gene Name:
DRD2
Uniprot ID:
P14416
Molecular weight:
50618.9
References
  1. Cavallotti C, Nuti F, Bruzzone P, Mancone M: Age-related changes in dopamine D2 receptors in rat heart and coronary vessels. Clin Exp Pharmacol Physiol. 2002 May-Jun;29(5-6):412-8. [PubMed:12010185 ]
  2. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
  3. Kvernmo T, Houben J, Sylte I: Receptor-binding and pharmacokinetic properties of dopaminergic agonists. Curr Top Med Chem. 2008;8(12):1049-67. [PubMed:18691132 ]
  4. Lam YW: Clinical pharmacology of dopamine agonists. Pharmacotherapy. 2000 Jan;20(1 Pt 2):17S-25S. [PubMed:10641988 ]
  5. Lahlou S: Cardiovascular responses to intrathecal dopamine receptor agonists in conscious DOCA-salt hypertensive rats. Fundam Clin Pharmacol. 1999;13(6):624-34. [PubMed:10626749 ]
  6. Lahlou S, Araujo Lima PF, Interaminense LF, Duarte GP: Blunted central bromocriptine-induced tachycardia in conscious, malnourished rats. Pharmacol Toxicol. 2003 Apr;92(4):189-94. [PubMed:12753422 ]
  7. Lahlou S, Lima GC, Leao-Filho CS, Duarte GP: Effects of long-term pretreatment with isoproterenol on bromocriptine-induced tachycardia in conscious rats. Can J Physiol Pharmacol. 2000 Mar;78(3):260-5. [PubMed:10721819 ]
  8. Stefaneanu L, Kovacs K, Horvath E, Buchfelder M, Fahlbusch R, Lancranjan L: Dopamine D2 receptor gene expression in human adenohypophysial adenomas. Endocrine. 2001 Apr;14(3):329-36. [PubMed:11444429 ]
Enzyme Details
6. 5-hydroxytryptamine receptor 7
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. The activity of this receptor is mediated by G proteins that stimulate adenylate cyclase
Gene Name:
HTR7
Uniprot ID:
P34969
Molecular weight:
53554.4
References
  1. Knight JA, Smith C, Toohey N, Klein MT, Teitler M: Pharmacological analysis of the novel, rapid, and potent inactivation of the human 5-Hydroxytryptamine7 receptor by risperidone, 9-OH-Risperidone, and other inactivating antagonists. Mol Pharmacol. 2009 Feb;75(2):374-80. doi: 10.1124/mol.108.052084. Epub 2008 Nov 7. [PubMed:18996971 ]
Enzyme Details
7. 5-hydroxytryptamine receptor 2B
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. This receptor mediates its action by association with G proteins that activate a phosphatidylinositol-calcium second messenger system
Gene Name:
HTR2B
Uniprot ID:
P41595
Molecular weight:
54297.4
References
  1. Cussac D, Boutet-Robinet E, Ailhaud MC, Newman-Tancredi A, Martel JC, Danty N, Rauly-Lestienne I: Agonist-directed trafficking of signalling at serotonin 5-HT2A, 5-HT2B and 5-HT2C-VSV receptors mediated Gq/11 activation and calcium mobilisation in CHO cells. Eur J Pharmacol. 2008 Oct 10;594(1-3):32-8. doi: 10.1016/j.ejphar.2008.07.040. Epub 2008 Jul 30. [PubMed:18703043 ]
  2. Kvernmo T, Houben J, Sylte I: Receptor-binding and pharmacokinetic properties of dopaminergic agonists. Curr Top Med Chem. 2008;8(12):1049-67. [PubMed:18691132 ]
  3. Lam YW: Clinical pharmacology of dopamine agonists. Pharmacotherapy. 2000 Jan;20(1 Pt 2):17S-25S. [PubMed:10641988 ]
Enzyme Details
8. 5-hydroxytryptamine receptor 1B
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. The activity of this receptor is mediated by G proteins that inhibit adenylate cyclase activity
Gene Name:
HTR1B
Uniprot ID:
P28222
Molecular weight:
43567.5
References
  1. Kvernmo T, Houben J, Sylte I: Receptor-binding and pharmacokinetic properties of dopaminergic agonists. Curr Top Med Chem. 2008;8(12):1049-67. [PubMed:18691132 ]
  2. Lam YW: Clinical pharmacology of dopamine agonists. Pharmacotherapy. 2000 Jan;20(1 Pt 2):17S-25S. [PubMed:10641988 ]
Enzyme Details
9. D(4) dopamine receptor
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
This is one of the five types (D1 to D5) of receptors for dopamine. The activity of this receptor is mediated by G proteins which inhibit adenylyl cyclase
Gene Name:
DRD4
Uniprot ID:
P21917
Molecular weight:
48359.9
References
  1. Kvernmo T, Houben J, Sylte I: Receptor-binding and pharmacokinetic properties of dopaminergic agonists. Curr Top Med Chem. 2008;8(12):1049-67. [PubMed:18691132 ]
Enzyme Details
10. 5-hydroxytryptamine receptor 1A
General function:
Involved in G-protein coupled receptor protein signaling pathway
Specific function:
This is one of the several different receptors for 5- hydroxytryptamine (serotonin), a biogenic hormone that functions as a neurotransmitter, a hormone, and a mitogen. The activity of this receptor is mediated by G proteins that inhibit adenylate cyclase activity
Gene Name:
HTR1A
Uniprot ID:
P08908
Molecular weight:
46106.3
References
  1. Kvernmo T, Houben J, Sylte I: Receptor-binding and pharmacokinetic properties of dopaminergic agonists. Curr Top Med Chem. 2008;8(12):1049-67. [PubMed:18691132 ]
  2. Lam YW: Clinical pharmacology of dopamine agonists. Pharmacotherapy. 2000 Jan;20(1 Pt 2):17S-25S. [PubMed:10641988 ]

Transporters

Enzyme Details
1. Multidrug resistance protein 1
General function:
Involved in ATP binding
Specific function:
Energy-dependent efflux pump responsible for decreased drug accumulation in multidrug-resistant cells
Gene Name:
ABCB1
Uniprot ID:
P08183
Molecular weight:
141477.3
References
  1. Ekins S, Kim RB, Leake BF, Dantzig AH, Schuetz EG, Lan LB, Yasuda K, Shepard RL, Winter MA, Schuetz JD, Wikel JH, Wrighton SA: Three-dimensional quantitative structure-activity relationships of inhibitors of P-glycoprotein. Mol Pharmacol. 2002 May;61(5):964-73. [PubMed:11961113 ]
  2. Yasuda K, Lan LB, Sanglard D, Furuya K, Schuetz JD, Schuetz EG: Interaction of cytochrome P450 3A inhibitors with P-glycoprotein. J Pharmacol Exp Ther. 2002 Oct;303(1):323-32. [PubMed:12235267 ]
  3. Mahar Doan KM, Humphreys JE, Webster LO, Wring SA, Shampine LJ, Serabjit-Singh CJ, Adkison KK, Polli JW: Passive permeability and P-glycoprotein-mediated efflux differentiate central nervous system (CNS) and non-CNS marketed drugs. J Pharmacol Exp Ther. 2002 Dec;303(3):1029-37. [PubMed:12438524 ]
  4. Renaud JP, Davydov DR, Heirwegh KP, Mansuy D, Hui Bon Hoa GH: Thermodynamic studies of substrate binding and spin transitions in human cytochrome P-450 3A4 expressed in yeast microsomes. Biochem J. 1996 Nov 1;319 ( Pt 3):675-81. [PubMed:8920966 ]

Only showing the first 10 proteins. There are 21 proteins in total.

Show all enzymes and transporters