Summary

IMPPAT Phytochemical identifier: IMPHY011363

Phytochemical name: 2',6'-Dihydroxy-4'-methoxyacetophenone

Synonymous chemical names:
2,6-dihydroxy-4-methoxyacetophenone, 4-me ether-2,4,6-trihydroxyacetophenone

External chemical identifiers:
CID:24135, ChEMBL:CHEMBL490514, ZINC:ZINC000000900185, FDASRS:82H3LB8M6Q, SureChEMBL:SCHEMBL2811810, MolPort-000-145-290

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Chemical structure information

SMILES:
COc1cc(O)c(c(c1)O)C(=O)C

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

InChIKey:
GKSGTWUNURZTKD-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)O))C=O)C

Functional groups:
cC(C)=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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Acyl phloroglucinols

NP-Likeness score: 0.72

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Chemical structure download