Summary

IMPPAT Phytochemical identifier: IMPHY011359

Phytochemical name: 1-(2-Hydroxy-4,6-dimethoxy-3-methylphenyl)ethan-1-one

Synonymous chemical names:
methylxanthoxylin, methylxanthoxyline

External chemical identifiers:
CID:326186, ChEMBL:CHEMBL1484869, ChEBI:169463, ZINC:ZINC000002024479, SureChEMBL:SCHEMBL13601793, MolPort-003-665-675

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Chemical structure information

SMILES:
COc1cc(OC)c(c(c1C(=O)C)O)C

InChI:
InChI=1S/C11H14O4/c1-6-8(14-3)5-9(15-4)10(7(2)12)11(6)13/h5,13H,1-4H3

InChIKey:
AAOFJKLTRKOQTQ-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6C=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: 0.992

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Chemical structure download