Summary

IMPPAT Phytochemical identifier: IMPHY010482

Phytochemical name: Vinervine

Synonymous chemical names:
vinervine

External chemical identifiers:
CID:6875257, ChEBI:70500, ZINC:ZINC000058169438, FDASRS:QJ6XQD4UFS

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Chemical structure information

SMILES:
COC(=O)C1=C2Nc3c([C@@]42[C@@H]2C[C@H]1/C(=CC)/CN2CC4)cccc3O

InChI:
InChI=1S/C20H22N2O3/c1-3-11-10-22-8-7-20-13-5-4-6-14(23)17(13)21-18(20)16(19(24)25-2)12(11)9-15(20)22/h3-6,12,15,21,23H,7-10H2,1-2H3/b11-3-/t12-,15-,20+/m0/s1

InChIKey:
FAJVFJABOWWACZ-GGGKWMOSSA-N

DeepSMILES:
COC=O)C=CNcc[C@]5[C@@H]C[C@H]9/C=CC))/CN6CC9)))))))))cccc6O

Functional groups:
C/C=C(/C)C, CN(C)C, cNC(C)=C(C)C(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCC34C(=CC1CC23)Nc1ccccc14

Scaffold Graph/Node level:
CC1CN2CCC34C(CC1CC23)NC1CCCCC14

Scaffold Graph level:
CC1CC2CCC34C(CC1CC23)CC1CCCCC14

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Strychnos alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 2.278

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Chemical structure download