Summary

IMPPAT Phytochemical identifier: IMPHY002899

Phytochemical name: 1-[2-(Benzyloxy)-6-hydroxyphenyl]ethan-1-one

Synonymous chemical names:
populneol

External chemical identifiers:
CID:2775187, ChEMBL:CHEMBL3274354, ZINC:ZINC000000157820, SureChEMBL:SCHEMBL1728168, MolPort-001-762-012

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Chemical structure information

SMILES:
CC(=O)c1c(cccc1O)OCc1ccccc1

InChI:
InChI=1S/C15H14O3/c1-11(16)15-13(17)8-5-9-14(15)18-10-12-6-3-2-4-7-12/h2-9,17H,10H2,1H3

InChIKey:
JLKWVASSCBEYTE-UHFFFAOYSA-N

DeepSMILES:
CC=O)cccccc6O)))))OCcccccc6

Functional groups:
cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(COc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(COC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)CC1

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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: Shikimates and Phenylpropanoids

NP-Likeness score: -0.024

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Chemical structure download