Summary

IMPPAT Phytochemical identifier: IMPHY001165

Phytochemical name: Vincorine

Synonymous chemical names:
vincorine

External chemical identifiers:
CID:101967169

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Chemical structure information

SMILES:
COC(=O)[C@@H]1[C@H]2CCC34[C@@]1(CCN3C/C/2=CC)c1cc(OC)ccc1N4C

InChI:
InChI=1S/C22H28N2O3/c1-5-14-13-24-11-10-21-17-12-15(26-3)6-7-18(17)23(2)22(21,24)9-8-16(14)19(21)20(25)27-4/h5-7,12,16,19H,8-11,13H2,1-4H3/b14-5+/t16-,19-,21-,22?/m0/s1

InChIKey:
LEWDAIUYDSBFND-PQXUHRRKSA-N

DeepSMILES:
COC=O)[C@@H][C@H]CCC[C@@]6CCN5C/C/%10=CC)))))))cccOC))ccc6N9C

Functional groups:
C/C=C(C)C, COC(C)=O, cN(C)C(C)(C)N(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCC34CC1CCC23Nc1ccccc14

Scaffold Graph/Node level:
CC1CN2CCC34CC1CCC23NC1CCCCC14

Scaffold Graph level:
CC1CC2CCC34CC1CCC23CC1CCCCC14

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Carbazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.543

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Chemical structure download