Summary

IMPPAT Phytochemical identifier: IMPHY011154

Phytochemical name: Suberenone

Synonymous chemical names:
suberenone

External chemical identifiers:
CID:5321539, ChEBI:174256

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Chemical structure information

SMILES:
COc1cc2oc(=O)ccc2cc1/C=C/C(=O)C

InChI:
InChI=1S/C14H12O4/c1-9(15)3-4-10-7-11-5-6-14(16)18-13(11)8-12(10)17-2/h3-8H,1-2H3/b4-3+

InChIKey:
GSVYFPMXLIFUDJ-ONEGZZNKSA-N

DeepSMILES:
COcccoc=O)ccc6cc%10/C=C/C=O)C

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: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 0.807

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Chemical structure download