Summary

IMPPAT Phytochemical identifier: IMPHY002970

Phytochemical name: Deacetylvindoline

Synonymous chemical names:
deacetylvindoline, desacetylvindoline

External chemical identifiers:
CID:260534, ChEMBL:CHEMBL4081511, ChEBI:18362, ZINC:ZINC000056870838

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Chemical structure information

SMILES:
COc1ccc2c(c1)N(C)[C@@H]1[C@@]32CCN2[C@H]3[C@@]([C@H]([C@]1(O)C(=O)OC)O)(CC)C=CC2

InChI:
InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18+,19+,21+,22+,23-/m0/s1

InChIKey:
ZDKMPOJNYNVYLA-PEGGBQQISA-N

DeepSMILES:
COcccccc6)NC)[C@@H][C@]5CCN[C@H]5[C@@][C@H][C@]9O)C=O)OC))))O))CC))C=CC6

Functional groups:
CC=CC, CN(C)C, CO, COC(C)=O, cN(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC3Nc4ccccc4C34CCN(C1)C24

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCC3CCCN4CCC12C34

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CCCC4CCC12C34

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Plumeran-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type, Aspidosperma-Iboga hybrid type (Vinca alkaloids)

NP-Likeness score: 2.122

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Chemical structure download