Summary

IMPPAT Phytochemical identifier: IMPHY013132

Phytochemical name: Osthenone

Synonymous chemical names:
osthenone

External chemical identifiers:
CID:13917410, ZINC:ZINC000014618683, MolPort-039-338-278

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Chemical structure information

SMILES:
COc1ccc2c(c1/C=C/C(=O)C)oc(=O)cc2

InChI:
InChI=1S/C14H12O4/c1-9(15)3-6-11-12(17-2)7-4-10-5-8-13(16)18-14(10)11/h3-8H,1-2H3/b6-3+

InChIKey:
FNFVAKUIMOKUQL-ZZXKWVIFSA-N

DeepSMILES:
COcccccc6/C=C/C=O)C)))))oc=O)cc6

Functional groups:
c/C=C/C(C)=O, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.172

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Chemical structure download