NP-MRD: Showing NP-Card for (4r,7r)-10-bromo-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-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-carboximidic acid (NP0184483)

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Record Information

Version

2.0

Created at

2022-09-03 23:37:23 UTC

Updated at

2022-09-03 23:37:23 UTC

NP-MRD ID

NP0184483

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4r,7r)-10-bromo-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-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-carboximidic acid

Description

Bromocriptine, 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. (4r,7r)-10-bromo-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-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-carboximidic acid is found in Apis cerana. Most frequent side effects are nausea, orthostatic hypotension, headaches, and vomiting through stimulation of the brainstem vomiting centre.

Structure

MOL 3D MOL SDF PDB SMILES InChI

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
    4.5180    1.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 40  1  0  0  0  0
  2 13  1  0  0  0  0
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 13  3  1  6  0  0  0
  4 19  2  0  0  0  0
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 37 39  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END

     RDKit          3D

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 36 74  1  0
 34 71  1  6
 33 69  1  0
 33 70  1  0
 28 68  1  0
 26 67  1  0
 25 66  1  0
 24 65  1  0
 21 64  1  0
 14 61  1  0
 38 77  1  0
 39 78  1  0
 39 79  1  0
 39 80  1  0
 40 81  1  0
 40 82  1  0
 40 83  1  0
M  END

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
    4.5180    1.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183    4.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    2.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151    3.9255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698    0.4937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -0.7468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493   -4.1429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    3.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7712    2.5038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0744    3.0900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6525    3.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546    1.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4288    4.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    3.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049    0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776    3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629   -0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730   -0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -0.7411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6609   -1.6061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9333   -0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1984    3.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391    4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465   -2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -1.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755   -2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465   -2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755   -2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609   -3.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934   -0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742   -4.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9835   -3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -3.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333   -4.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891   -4.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    2.7645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350   -1.2805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
 13  3  1  6  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 26  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
 16  9  1  6  0  0  0
  9 26  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 44  1  1  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 27 26  1  1  0  0  0
 27 29  1  0  0  0  0
 27 33  1  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  0  0  0  0
 28 45  1  1  0  0  0
 32 33  2  0  0  0  0
 32 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 35 41  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  2  0  0  0  0
 37 39  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184483

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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

View in JSmol

Synonyms

Value	Source
(5'alpha)-2-Bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotaman	ChEBI
(5'alpha)-2-Bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione	ChEBI
(5'alpha)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman	ChEBI
2-Bromo-alpha-ergocryptine	ChEBI
2-Bromo-alpha-ergokryptin	ChEBI
2-Bromo-alpha-ergokryptine	ChEBI
Bromocriptinum	ChEBI
Bromocryptine	ChEBI
Bromoergocriptine	ChEBI
(5'a)-2-Bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotaman	Generator
(5'Α)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)-3',6',18-trioxoergotaman	Generator
(5'a)-2-Bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione	Generator
(5'Α)-2-bromo-12'-hydroxy-2'-(1-methylethyl)-5'-(2-methylpropyl)ergotaman-3',6',18-trione	Generator
(5'a)-2-Bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman	Generator
(5'Α)-2-bromo-12'-hydroxy-5'-isobutyl-2'-isopropyl-3',6',18-trioxoergotaman	Generator
2-Bromo-a-ergocryptine	Generator
2-Bromo-α-ergocryptine	Generator
2-Bromo-a-ergokryptin	Generator
2-Bromo-α-ergokryptin	Generator
2-Bromo-a-ergokryptine	Generator
2-Bromo-α-ergokryptine	Generator
Bromergocryptine	HMDB
Bromocriptin	HMDB
Bromocriptine methanesulfonate	HMDB
Bromoergocryptine	HMDB
2 Bromo alpha ergocryptine	HMDB
2 Bromoergocryptine mesylate	HMDB
2 Bromoergokryptine	HMDB
2-Bromoergocryptine mesylate	HMDB
Mesylate, bromocriptine	HMDB
Methanesulfonate, 2-bromoergocryptine	HMDB
Parlodel	HMDB
2 Bromoergocryptine	HMDB
2 Bromoergocryptine methanesulfonate	HMDB
2-Bromoergocryptine	HMDB
2-Bromoergocryptine methanesulfonate	HMDB
2-Bromoergokryptine	HMDB
Mesylate, 2-bromoergocryptine	HMDB
2 Bromo alpha ergokryptine	HMDB
Bromocriptine mesylate	HMDB
Bromocryptin	HMDB

Chemical Formula

C₃₂H₄₀BrN₅O₅

Average Mass

654.5950 Da

Monoisotopic Mass

653.22128 Da

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 Name

bromocriptine

CAS Registry Number

Not Available

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

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Apis cerana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lysergamides. These are amides of Lysergic acids.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Ergoline and derivatives

Sub Class

Lysergic acids and derivatives

Direct Parent

Lysergamides

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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

indole alkaloid (CHEBI:3181 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.2	ALOGPS
logP	3.89	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	6.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	165.51 m³·mol⁻¹	ChemAxon
Polarizability	66.44 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0015331

DrugBank ID

DB01200

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28858

KEGG Compound ID

C06856

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bromocriptine

METLIN ID

Not Available

PubChem Compound

31101

PDB ID

Not Available

ChEBI ID

3181

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4r,7r)-10-bromo-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-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-carboximidic acid (NP0184483)

MOL for NP0184483 ((4r,7r)-10-bromo-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-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-carboximidic acid)

3D MOL for NP0184483 ((4r,7r)-10-bromo-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-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-carboximidic acid)

3D SDF for NP0184483 ((4r,7r)-10-bromo-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-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-carboximidic acid)

3D-SDF for NP0184483 ((4r,7r)-10-bromo-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-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-carboximidic acid)

PDB for NP0184483 ((4r,7r)-10-bromo-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-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-carboximidic acid)

3D PDB for NP0184483 ((4r,7r)-10-bromo-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-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-carboximidic acid)

SMILES for NP0184483 ((4r,7r)-10-bromo-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-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-carboximidic acid)

INCHI for NP0184483 ((4r,7r)-10-bromo-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-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-carboximidic acid)

Structure for NP0184483 ((4r,7r)-10-bromo-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-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-carboximidic acid)

3D Structure for NP0184483 ((4r,7r)-10-bromo-n-[(1s,2s,4r,7s)-2-hydroxy-4-isopropyl-7-(2-methylpropyl)-5,8-dioxo-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-carboximidic acid)