Summary

IMPPAT Phytochemical identifier: IMPHY016975

Phytochemical name: 2-Allyl-4,5-dimethoxyphenol

Synonymous chemical names:
4,5-dimethoxy-2-(2-propenyl)-phenol

External chemical identifiers:
CID:10997884, ChEMBL:CHEMBL1163202, ZINC:ZINC000015119371, SureChEMBL:SCHEMBL13387030, MolPort-001-784-648

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Chemical structure information

SMILES:
C=CCc1cc(OC)c(cc1O)OC

InChI:
InChI=1S/C11H14O3/c1-4-5-8-6-10(13-2)11(14-3)7-9(8)12/h4,6-7,12H,1,5H2,2-3H3

InChIKey:
IHAVVJBEVFMSES-UHFFFAOYSA-N

DeepSMILES:
C=CCcccOC))ccc6O)))OC

Functional groups:
C=CC, 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: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.019

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Chemical structure download