Summary

IMPPAT Phytochemical identifier: IMPHY004363

Phytochemical name: Lupinisoflavone A

Synonymous chemical names:
lupinisoflavone a

External chemical identifiers:
CID:5319901, ChEMBL:CHEMBL332078, ChEBI:175503

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Chemical structure information

SMILES:
CC(=C)C1Oc2c(C1)c(O)c1c(c2)occ(c1=O)c1ccc(cc1O)O

InChI:
InChI=1S/C20H16O6/c1-9(2)15-6-12-16(26-15)7-17-18(19(12)23)20(24)13(8-25-17)11-4-3-10(21)5-14(11)22/h3-5,7-8,15,21-23H,1,6H2,2H3

InChIKey:
DOGAHANJPKBCGB-UHFFFAOYSA-N

DeepSMILES:
CC=C)COccC5)cO)ccc6)occc6=O))cccccc6O)))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cc3c(cc12)CCO3

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC3OCCC3CC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC3CCCC3CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones, Isoflavones

NP-Likeness score: 2.198

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Chemical structure download