KEGG   DRUG: MethylergometrineHelp
Entry
D08207                      Drug                                   

Name
Methylergometrine (INN);
Ergotyl (TN)
Formula
C20H25N3O2
Exact mass
339.1947
Mol weight
339.4314
Structure
Mol fileKCF fileDB searchJmolKegDraw
Simcomp SIMCOMP
Class
Neuropsychiatric agent
 DG01964  Ergot alkaloid
Cyp substrate
 DG01633  CYP3A substrate
Remark
ATC code: 
Chemical group: 
Activity
Hemostatic, Oxytocic
Comment
Ergot alkaloid
Target
HTR1 [HSA:3350 3351 3352 3354 3355] [KO:K04153];
ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137];
ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140];
DRD2 [HSA:1813] [KO:K04145]
  Pathway
Calcium signaling pathway
Neuroactive ligand-receptor interaction
Vascular smooth muscle contraction
Dopaminergic synapse
Salivary secretion
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G02 OTHER GYNECOLOGICALS
   G02A UTEROTONICS
    G02AB Ergot alkaloids
     G02AB01 Methylergometrine
      D08207  Methylergometrine (INN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    alpha1-adrenergic receptor
     Methylergometrine
      D08207  Methylergometrine (INN)
    alpha2-adrenergic receptor
     Methylergometrine
      D08207  Methylergometrine (INN)
   Dopamine
    dopamine D2-receptor
     Methylergometrine
      D08207  Methylergometrine (INN)
   Serotonin
    5-HT1-receptor
     Methylergometrine
      D08207  Methylergometrine (INN)
BRITE hierarchy
Other DBs
CAS: 
113-42-8
PubChem: 
ChEMBL: 
DrugBank: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        25
            1   C8y C    21.7700  -19.9500
            2   C8y C    21.7700  -18.6200
            3   C8y C    22.9600  -20.6500
            4   C8y C    20.5800  -20.6500
            5   C2y C    22.9600  -17.9200
            6   C8x C    20.5800  -17.9200
            7   C1x C    24.1500  -19.9500
            8   C8x C    22.9600  -21.9800
            9   N4x N    20.5800  -21.9800
            10  C8x C    19.4600  -19.9500
            11  C1y C    24.1500  -18.6200
            12  C2x C    22.9600  -16.5900
            13  C8x C    19.4600  -18.6200
            14  N1y N    25.2700  -17.9200
            15  C1y C    24.1500  -15.8900
            16  C1x C    25.2700  -16.5900
            17  C1a C    26.4600  -18.6200
            18  C5a C    24.1500  -14.5600
            19  N1b N    25.3400  -13.8600
            20  O5a O    22.9600  -13.8600
            21  C1c C    26.4600  -14.4900
            22  C1b C    27.6500  -13.8600
            23  C1b C    26.4600  -15.8900
            24  C1a C    28.8400  -14.5600
            25  O1a O    27.7200  -16.5900
BOND        28
            1     5  11 1
            2     5  12 2
            3     6  13 1
            4    11  14 1
            5    12  15 1
            6    14  16 1
            7    14  17 1
            8    15  18 1 #Up
            9    18  19 1
            10   18  20 2
            11   19  21 1
            12   21  22 1
            13    7  11 1
            14    8   9 1
            15   10  13 2
            16   15  16 1
            17   21  23 1 #Up
            18   22  24 1
            19    1   2 1
            20   23  25 1
            21    1   3 1
            22    1   4 2
            23    2   5 1
            24    2   6 2
            25    3   7 1
            26    3   8 2
            27    4   9 1
            28    4  10 1

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