Summary

IMPPAT Phytochemical identifier: IMPHY008670

Phytochemical name: Methyl 3,5-dihydroxy-4-methoxybenzoate

Synonymous chemical names:
methyl 3,5-dihydroxy-4-methoxybenzoate, methyl-3,5-dihydroxy-4-methoxy benzoate

External chemical identifiers:
CID:5319726, ChEMBL:CHEMBL491990, ZINC:ZINC000014775842, SureChEMBL:SCHEMBL2728130, MolPort-020-007-817

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Chemical structure information

SMILES:
COC(=O)c1cc(O)c(c(c1)O)OC

InChI:
InChI=1S/C9H10O5/c1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h3-4,10-11H,1-2H3

InChIKey:
SUGIJIFASYORQN-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccO)ccc6)O))OC

Functional groups:
cC(=O)OC, 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)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.735

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Chemical structure download