Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005382

Phytochemical name: Paeonol

Synonymous chemical names:
paeonol, resacetephenone-4-methyl ether(peonol)

External chemical identifiers:
CID:CID_11092, ChEMBL:CHEMBL1079227, ChEBI:CHEBI:69581, ZINC:ZINC000000001906, FDASRS:3R834EPI82, SureChEMBL:SCHEMBL1449478, MolPort-001-537-637

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Chemical structure information

SMILES:
COc1ccc(c(c1)O)C(=O)C

InChI:
InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3

InChIKey:
UILPJVPSNHJFIK-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)O))C=O)C

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

Link to spectral information:
MSBNK-Osaka_Univ-OUF00411, MSBNK-Osaka_Univ-OUF00410, MSBNK-GL_Sciences_Inc-GLS00134, MSBNK-GL_Sciences_Inc-GLS00135

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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: Shikimates and Phenylpropanoids

NP-Likeness score: 0.318

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Chemical structure download