Summary
IMPPAT Phytochemical identifier: IMPHY011751
Phytochemical name: Ergometrine
Synonymous chemical names:ergometrine, ergonovine
External chemical identifiers:CID:443884, ChEMBL:CHEMBL119443, ChEBI:4822, ZINC:ZINC000053174604, FDASRS:WH41D8433D, SureChEMBL:SCHEMBL78181
Chemical structure information
SMILES:
OC[C@@H](NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CInChI:
InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13+,17+/m0/s1InChIKey:
WVVSZNPYNCNODU-XTQGRXLLSA-NDeepSMILES:
OC[C@@H]NC=O)[C@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5))))))))))))))))CFunctional groups:
CN(C)C, CNC(C)=O, CO, cC(C)=CC, c[nH]c
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=C2c3cccc4[nH]cc(c34)CC2NCC1Scaffold Graph/Node level:
C1CNC2CC3CNC4CCCC(C2C1)C34Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CCCC2C31
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Ergoline and derivatives
ClassyFire Subclass: Lysergic acids and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Ergot alkaloids
NP-Likeness score: 0.862
Chemical structure download