Summary

IMPPAT Phytochemical identifier: IMPHY005766

Phytochemical name: Isounonal

Synonymous chemical names:
isounonal

External chemical identifiers:
CID:194004, ChEMBL:CHEMBL299227, ZINC:ZINC000095610002

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Chemical structure information

SMILES:
O=Cc1c(O)c(C)c(c2c1oc(cc2=O)c1ccccc1)O

InChI:
InChI=1S/C17H12O5/c1-9-15(20)11(8-18)17-14(16(9)21)12(19)7-13(22-17)10-5-3-2-4-6-10/h2-8,20-21H,1H3

InChIKey:
TXZFBUWNWNHMCS-UHFFFAOYSA-N

DeepSMILES:
O=CccO)cC)ccc6occc6=O)))cccccc6))))))))))O

Functional groups:
c=O, cC=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.345

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Chemical structure download