Summary

IMPPAT Phytochemical identifier: IMPHY003190

Phytochemical name: 1-(2,4,5-Trimethoxyphenyl)propan-2-one

Synonymous chemical names:
acoramone

External chemical identifiers:
CID:3083746, ChEMBL:CHEMBL481233, ChEBI:174152, ZINC:ZINC000002558114, SureChEMBL:SCHEMBL6554363

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Chemical structure information

SMILES:
COc1cc(OC)c(cc1CC(=O)C)OC

InChI:
InChI=1S/C12H16O4/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-7H,5H2,1-4H3

InChIKey:
AQZHZTTUVYQMIN-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6CC=O)C)))))OC

Functional groups:
CC(C)=O, 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: Phenylpropanes

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 0.329

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Chemical structure download