Summary
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-PLQHRBFRSA-N
DeepSMILES: OC[C@@H]NC=O)[C@@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5))))))))))))))))C
Scaffold Graph/Node/Bond level: C1=C2c3cccc4[nH]cc(c34)CC2NCC1
Scaffold Graph/Node level: C1CNC2CC3CNC4CCCC(C2C1)C34
Scaffold Graph level: C1CCC2C(C1)CC1CCC3CCCC2C31
Functional groups: CN(C)C; CNC(C)=O; CO; cC(C)=CC; c[nH]c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire 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
Synonymous chemical names:ergometrinine, ergonovinine
External chemical identifiers:CID:5486180; ChEMBL:CHEMBL1555758; FDASRS:5EXN22NGMW; SureChEMBL:SCHEMBL918411
Chemical structure download