KEGG   DRUG: Ergometrine
Entry
D07905                      Drug                                   

Name
Ergometrine (INN)
Formula
C19H23N3O2
Exact mass
325.179
Mol weight
325.4048
Structure
Simcomp
Source
Claviceps purpurea [TAX:5111]
Class
Neuropsychiatric agent
 DG01964  Ergot alkaloid
Metabolizing enzyme substrate
 DG02913  CYP3A4 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
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)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07905
Other DBs
CAS: 60-79-7
PubChem: 96024601
ChEBI: 4822
ChEMBL: CHEMBL119443
DrugBank: DB01253
LigandBox: D07905
NIKKAJI: J4.806B
LinkDB
KCF data

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

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KEGG   DRUG: Ergonovine maleate
Entry
D01163                      Drug                                   

Name
Ergonovine maleate (USP);
Ergometrine maleate (JP17);
Ergometrine (TN)
Formula
C19H23N3O2. C4H4O4
Exact mass
441.19
Mol weight
441.477
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01964  Ergot alkaloid
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
Therapeutic category: 2531
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
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
      D01163  Ergonovine maleate (USP) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  25  Urogenital and anal organ agents
   253  Oxytocics
    2531  Ergots
     D01163  Ergonovine maleate (USP); Ergometrine maleate (JP17)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    ADRA1
     D01163  Ergonovine maleate (USP) <JP>
    ADRA2
     D01163  Ergonovine maleate (USP) <JP>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D01163  Ergometrine maleate
  D01163  Ergometrine maleate tablets
  D01163  Ergometrine maleate injection
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D01163
Other DBs
CAS: 129-51-1
PubChem: 7848226
ChEBI: 31554
ChEMBL: CHEMBL1213135
LigandBox: D01163
NIKKAJI: J257.276A
LinkDB
KCF data

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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