Summary

IMPPAT Phytochemical identifier: IMPHY008606

Phytochemical name: Methyl 2,4-dihydroxy-6-methylbenzoate

Synonymous chemical names:
methyl 2,4-dihydroxy-6-methylbenzoate, methyl orsellinate

External chemical identifiers:
CID:76658, ChEMBL:CHEMBL454431, ChEBI:67898, ZINC:ZINC000000391406, SureChEMBL:SCHEMBL370816, MolPort-001-740-010

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Chemical structure information

SMILES:
COC(=O)c1c(C)cc(cc1O)O

InChI:
InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3

InChIKey:
NCCWCZLEACWJIN-UHFFFAOYSA-N

DeepSMILES:
COC=O)ccC)cccc6O)))O

Functional groups:
cC(=O)OC, cO

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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: Shikimic acids and derivatives, Simple phenolic acids

NP-Likeness score: 1.029

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Chemical structure download