Summary

IMPPAT Phytochemical identifier: IMPHY001750

Phytochemical name: 5,7,2',4'-Tetrahydroxy-6,3'-diprenylisoflavone

Synonymous chemical names:
2'-hydroxylupalbigenin, angustone a

External chemical identifiers:
CID:15664151, ChEMBL:CHEMBL3808919, ZINC:ZINC000013546400

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Chemical structure information

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

InChI:
InChI=1S/C25H26O6/c1-13(2)5-7-16-19(26)10-9-15(23(16)28)18-12-31-21-11-20(27)17(8-6-14(3)4)24(29)22(21)25(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3

InChIKey:
KKFAKKIIFUFASS-UHFFFAOYSA-N

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

Functional groups:
CC=C(C)C, c=O, cO, 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: 1.663

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Chemical structure download