Summary

IMPPAT Phytochemical identifier: IMPHY002082

Phytochemical name: Isovanillin

Synonymous chemical names:
isovanillin

External chemical identifiers:
CID:12127, ChEMBL:CHEMBL275563, ZINC:ZINC000000164617, FDASRS:4A9N90H9X6, SureChEMBL:SCHEMBL70256, MolPort-000-146-016

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Chemical structure information

SMILES:
O=Cc1ccc(c(c1)O)OC

InChI:
InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3

InChIKey:
JVTZFYYHCGSXJV-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6)O))OC

Functional groups:
cC=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Methoxyphenols

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1), Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives, Simple phenolic acids

NP-Likeness score: 0.832

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Chemical structure download