Summary

IMPPAT Phytochemical identifier: IMPHY012633

Phytochemical name: Methyl 2,4-dihydroxy-3,5,6-trimethylbenzoate

Synonymous chemical names:
methyl 2,4-dihydroxy-3,5,6-trimethylbenzoate

External chemical identifiers:
CID:591722, ChEMBL:CHEMBL507391, SureChEMBL:SCHEMBL9240556

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Chemical structure information

SMILES:
COC(=O)c1c(C)c(C)c(c(c1O)C)O

InChI:
InChI=1S/C11H14O4/c1-5-6(2)9(12)7(3)10(13)8(5)11(14)15-4/h12-13H,1-4H3

InChIKey:
DMSHNIHYQFQGGG-UHFFFAOYSA-N

DeepSMILES:
COC=O)ccC)cC)ccc6O))C))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: Simple phenolic acids

NP-Likeness score: 0.987

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Chemical structure download