KEGG   DRUG: D01163Help
Entry
D01163                      Drug                                   

Name
Ergometrine maleate (JP16);
Ergonovine maleate (USP);
Ergometrine (TN)
Formula
C19H23N3O2. C4H4O4
Exact mass
441.19
Mol weight
441.477
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Oxytocic
Remark
Therapeutic category: 
ATC code: 
Drug group: 
Target
5-HT1-receptor agonist/antagonist [HSA:3350 3351 3352 3354 3355] [KO:K04153];
alpha1-adrenergic receptor agonist/antagonist [HSA:146 147 148] [KO:K04137 K04136 K04135];
alpha2-adrenergic receptor agonist/antagonist [HSA:150 151 152] [KO:K04138 K04139 K04140];
dopamine D2-receptor agonist/antagonist [HSA:1813] [KO:K04145]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
hsa04726  Serotonergic synapse
hsa04728  Dopaminergic synapse  
 
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Structure map
alpha-Adrenergic receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G02 OTHER GYNECOLOGICALS
   G02A UTEROTONICS
    G02AB Ergot alkaloids
     G02AB03 Ergometrine
      D01163  Ergometrine maleate (JP16); Ergonovine maleate (USP)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  25  Urogenital and anal organ agents
   253  Oxytocics
    2531  Ergots
     D01163  Ergometrine maleate (JP16); Ergonovine maleate (USP)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    alpha1-adrenergic receptor
     Ergometrine
      D01163  Ergonovine maleate (USP)
    alpha2-adrenergic receptor
     Ergometrine
      D01163  Ergonovine maleate (USP)
   Dopamine
    dopamine D2-receptor
     Ergometrine
      D01163  Ergonovine maleate (USP)
   Serotonin
    5-HT1-receptor
     Ergometrine
      D01163  Ergonovine maleate (USP)
Cytochrome P450 interactions [BR:br08309]
 Substrates
  CYP3A4
   Ergometrine
    D01163  Ergometrine maleate (JP16); Ergonovine maleate (USP)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D01163  Ergometrine maleate
  D01163  Ergometrine maleate tablets
  D01163  Ergometrine maleate injection
Phytochemicals used as drugs [BR:br08306]
 Alkaloids
  Alkaloids derived from tryptophan and anthranillic acid
   Indole alkaloids
    D01163  Ergometrine maleate (JP15); Ergonovine maleate (USP)
BRITE hierarchy
Other DBs
CAS: 
129-51-1
PubChem: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        32
            1   C8x C    21.3905  -16.1433
            2   C8x C    21.3905  -17.5095
            3   C8x C    22.5765  -15.4603
            4   C8y C    23.7556  -16.1433
            5   C1x C    26.1159  -17.5196
            6   C2y C    24.9417  -15.4653
            7   C1y C    26.1161  -16.1562
            8   N1y N    27.3016  -15.4845
            9   C1y C    26.1385  -13.4312
            10  C2x C    24.9528  -14.1026
            11  C8y C    23.7498  -17.5095
            12  C8y C    22.5732  -18.1867
            13  N4x N    22.5716  -19.5443
            14  C8x C    24.9230  -19.5472
            15  C8y C    24.9246  -18.1897
            16  C5a C    26.0796  -12.0650
            17  N1b N    27.2683  -11.3917
            18  O5a O    24.9022  -11.3722
            19  C1c C    28.4457  -12.0844
            20  C1b C    29.6345  -11.4111
            21  C1a C    28.4791  -16.1774
            22  C1x C    27.3159  -14.1239
            23  O1a O    30.8223  -12.1102
            24  C1a C    28.4344  -13.5099
            25  C6a C    37.4774  -17.5583
            26  C2b C    36.7961  -16.3829
            27  O6a O    36.8023  -18.7398
            28  O6a O    38.8405  -17.5519
            29  C2b C    35.1644  -16.3890
            30  C6a C    34.4892  -17.5706
            31  O6a O    33.1261  -17.5706
            32  O6a O    35.1769  -18.7460
BOND        34
            1    16  17 1
            2     4   3 2
            3    16  18 2
            4     3   1 1
            5    17  19 1
            6    19  20 1
            7     6   7 1
            8     8  21 1
            9     7   8 1
            10    8  22 1
            11   22   9 1
            12    9  10 1
            13   10   6 2
            14    4  11 1
            15   15   5 1
            16    5   7 1
            17    6   4 1
            18   11  12 2
            19   12  13 1
            20   14  15 2
            21   15  11 1
            22   13  14 1
            23    1   2 2
            24    9  16 1 #Up
            25    2  12 1
            26   20  23 1
            27   19  24 1 #Down
            28   25  26 1
            29   25  27 1
            30   25  28 2
            31   26  29 2
            32   29  30 1
            33   30  31 1
            34   30  32 2

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