Summary

IMPPAT Phytochemical identifier: IMPHY002988

Phytochemical name: (2,5-Dihydroxy-4-methoxyphenyl)-phenylmethanone

Synonymous chemical names:
cearoin

External chemical identifiers:
CID:3938139, ChEMBL:CHEMBL1613209, ChEBI:109547, SureChEMBL:SCHEMBL4928735

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Chemical structure information

SMILES:
COc1cc(O)c(cc1O)C(=O)c1ccccc1

InChI:
InChI=1S/C14H12O4/c1-18-13-8-11(15)10(7-12(13)16)14(17)9-5-3-2-4-6-9/h2-8,15-16H,1H3

InChIKey:
NFJVELXCUBWAFL-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6O)))C=O)cccccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(C1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(C1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzophenones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Acyl phloroglucinols

NP-Likeness score: 0.369

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Chemical structure download