Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010152

Phytochemical name: Licoisoflavone A

Synonymous chemical names:
Phaseoluteone, phaseoluteone, licoisoflavone a, Licoisoflavone, Licoisoflavone A, licoisoflavone

External chemical identifiers:
CID:CID_5281789, ChEMBL:CHEMBL4061300, ChEBI:CHEBI:28620, ZINC:ZINC000005158963, FDASRS:6O34S2M9VL, SureChEMBL:SCHEMBL5614024, MolPort-042-624-483

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Chemical structure information

SMILES:
CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)cc(c2)O)C

InChI:
InChI=1S/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3

InChIKey:
KCUZCRLRQVRBBV-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6O))ccoccc6=O))cO)ccc6)O))))))))))))))))C

Functional groups:
CC=C(C)C, cO, coc, c=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 2.064

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Chemical structure download