Summary

IMPPAT Phytochemical identifier: IMPHY013046

Phytochemical name: Puerarone

Synonymous chemical names:
puerarone

External chemical identifiers:
CID:11244593, ChEMBL:CHEMBL4102341

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Chemical structure information

SMILES:
Oc1ccc2c(c1)occ(c2=O)c1cc2C=CC(Oc2cc1O)(C)C

InChI:
InChI=1S/C20H16O5/c1-20(2)6-5-11-7-14(16(22)9-17(11)25-20)15-10-24-18-8-12(21)3-4-13(18)19(15)23/h3-10,21-22H,1-2H3

InChIKey:
FVHSNXLHIGTMBF-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)occc6=O))cccC=CCOc6cc%10O)))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)C=CCO3)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCC3OCCCC3C2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Pyranoisoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 2.052

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Chemical structure download