Summary

IMPPAT Phytochemical identifier: IMPHY013346

Phytochemical name: Vindolinine

Synonymous chemical names:
vindolinine

External chemical identifiers:
CID:24148538, ChEMBL:CHEMBL1165590, ChEBI:141964, ZINC:ZINC000003114722

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Chemical structure information

SMILES:
COC(=O)[C@@H]1C[C@]23[C@H]([C@]41Nc1c([C@@]54[C@H]3N(CC5)CC=C2)cccc1)C

InChI:
InChI=1S/C21H24N2O2/c1-13-19-8-5-10-23-11-9-20(18(19)23)14-6-3-4-7-16(14)22-21(13,20)15(12-19)17(24)25-2/h3-8,13,15,18,22H,9-12H2,1-2H3/t13-,15+,18+,19+,20-,21-/m1/s1

InChIKey:
JSLDLCGKZDUQSH-SBDPWIONSA-N

DeepSMILES:
COC=O)[C@@H]C[C@@][C@H][C@@]5Ncc[C@]5[C@H]8NCC5))CC=C%12))))))cccc6))))))))C

Functional groups:
CC=CC, CN(C)C, COC(C)=O, cNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCC4(C2)Nc2ccccc2C42CCN(C1)C32

Scaffold Graph/Node level:
C1CCC2C(C1)NC13CCC4(CCCN5CCC21C54)C3

Scaffold Graph level:
C1CCC2C(C1)CC13CCC4(CCCC5CCC21C54)C3

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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: Aspidosperma type

NP-Likeness score: 2.372

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Chemical structure download