Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003566

Phytochemical name: Ergometrine

Synonymous chemical names:
ergometrine, ergonovine, Ergometrine

External chemical identifiers:
CID:CID_443884, ChEMBL:CHEMBL119443, ChEBI:CHEBI:4822, ZINC:ZINC000053174604, FDASRS:WH41D8433D, SureChEMBL:SCHEMBL78181

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Chemical structure information

SMILES:
OC[C@@H](NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)C

InChI:
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/s1

InChIKey:
WVVSZNPYNCNODU-XTQGRXLLSA-N

DeepSMILES:
OC[C@@H]NC=O)[C@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5))))))))))))))))C

Functional groups:
CO, CNC(C)=O, CN(C)C, cC(=CC)C, c[nH]c

Link to spectral information:
MSBNK-Washington_State_Univ-BML81197, MSBNK-Washington_State_Univ-BML81196, MSBNK-Washington_State_Univ-BML81195, MSBNK-AAFC-AC000317, MSBNK-Washington_State_Univ-BML81198, MSBNK-AAFC-AC000315, MSBNK-AAFC-AC000314, MSBNK-AAFC-AC000313, MSBNK-AAFC-AC000316

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2c3cccc4[nH]cc(c34)CC2NCC1

Scaffold Graph/Node level:
C1CNC2CC3CNC4CCCC(C2C1)C34

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire 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

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Chemical structure download