KEGG   DRUG: ErgometrineHelp
Entry
D07905                      Drug                                   

Name
Ergometrine (INN)
Formula
C19H23N3O2
Exact mass
325.179
Mol weight
325.4048
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Source
Claviceps purpurea [TAX:5111]
Class
Neuropsychiatric agent
 DG01964  Ergot alkaloid
Enzyme substrate
 DG01633  CYP3A substrate
Remark
Same as: C07543
ATC code: G02AB03
Chemical structure group: DG00446
Product (DG00446): D01163<JP>
Efficacy
Hemostatic, Oxytocic
Comment
Ergot alkaloid
Target
ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
  Pathway
hsa04020  Calcium signaling pathway
hsa04022  cGMP-PKG signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Structure map
map07215  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
      D07905  Ergometrine (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    ADRA1
     D07905  Ergometrine (INN)
    ADRA2
     D07905  Ergometrine (INN)
BRITE hierarchy
Other DBs
CAS: 60-79-7
PubChem: 96024601
ChEBI: 4822
ChEMBL: CHEMBL119443
DrugBank: DB01253
LigandBox: D07905
NIKKAJI: J4.806B
LinkDB All DBs
KCF data Show

ATOM        24
            1   C8x C    13.8716  -16.8751
            2   C8x C    13.8716  -18.2154
            3   C8x C    15.0709  -16.1696
            4   C8y C    16.1996  -16.8751
            5   C1x C    18.5981  -18.2154
            6   C2y C    17.3989  -16.1696
            7   C1y C    18.5981  -16.8751
            8   N1y N    19.7974  -16.1696
            9   C1y C    18.5281  -14.1238
            10  C2x C    17.3994  -14.8292
            11  C8y C    16.1996  -18.2154
            12  C8y C    15.0709  -18.9209
            13  N4x N    15.0709  -20.2612
            14  C8x C    17.3989  -20.2612
            15  C8y C    17.3989  -18.9209
            16  C5a C    18.5287  -12.7129
            17  N1b N    19.7980  -12.0780
            18  O5a O    17.3294  -12.0780
            19  C1c C    20.9267  -12.7834
            20  C1b C    22.1260  -12.0780
            21  C1a C    20.9967  -16.8751
            22  C1a C    20.9267  -14.1238
            23  C1x C    19.7974  -14.8292
            24  O1a O    23.3252  -12.7834
BOND        27
            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   19  22 1 #Down
            11    8  23 1
            12   23   9 1
            13    9  10 1
            14   10   6 2
            15    4  11 1
            16   15   5 1
            17    5   7 1
            18    6   4 1
            19   11  12 2
            20   12  13 1
            21   14  15 2
            22   15  11 1
            23   13  14 1
            24    1   2 2
            25    9  16 1 #Up
            26    2  12 1
            27   20  24 1

» Japanese version   » Back

DBGET integrated database retrieval system