Summary

IMPPAT Phytochemical identifier: IMPHY002420

Phytochemical name: Lupisoflavone

Synonymous chemical names:
lupisoflavone

External chemical identifiers:
CID:101602348, ZINC:ZINC000014763009, FDASRS:0OUB11IT5B

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C

InChI:
InChI=1S/C21H20O6/c1-11(2)4-6-13-16(23)9-18-19(20(13)24)21(25)14(10-27-18)12-5-7-15(22)17(8-12)26-3/h4-5,7-10,22-24H,6H2,1-3H3

InChIKey:
XDDUYHWIRGRNAR-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))ccoccc6=O))cO)ccc6)O))CC=CC)C

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

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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: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.8

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Chemical structure download