KEGG   DRUG: Methylergometrine
Entry
D08207                      Drug                                   

Name
Methylergometrine (INN);
Ergotyl (TN)
Formula
C20H25N3O2
Exact mass
339.1947
Mol weight
339.4314
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01964  Ergot alkaloid
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
ATC code: G02AB01
Chemical structure group: DG00445
Product (DG00445): D00680<JP/US>
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
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
    ADRA1
     D08207  Methylergometrine (INN)
    ADRA2
     D08207  Methylergometrine (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08207
Other DBs
CAS: 113-42-8
PubChem: 96024895
ChEMBL: CHEMBL1201356 CHEMBL1620648
DrugBank: DB00353
PDB-CCD: H8D[PDBj]
LigandBox: D08207
NIKKAJI: J5.132B
LinkDB
KCF data

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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