Summary

IMPPAT Phytochemical identifier: IMPHY008734

Phytochemical name: 3,5-Dihydroxy-4-methoxybenzoic acid

Synonymous chemical names:
3,5-dihydroxy-4-methoxy benzoic acid, 3,5-dihydroxy-4-methoxy-benzoic-acid, 4-o-methylgallic acid

External chemical identifiers:
CID:78016, ChEMBL:CHEMBL118992, ChEBI:88738, ZINC:ZINC000002566007, FDASRS:0XW32QVU6J, SureChEMBL:SCHEMBL793706

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Chemical structure information

SMILES:
COc1c(O)cc(cc1O)C(=O)O

InChI:
InChI=1S/C8H8O5/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3,9-10H,1H3,(H,11,12)

InChIKey:
UBXDWYFLYYJQFR-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6O)))C=O)O

Functional groups:
cC(=O)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: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

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: 1.007

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Chemical structure download