Summary

IMPPAT Phytochemical identifier: IMPHY000664

Phytochemical name: Lupalbigenin

Synonymous chemical names:
lupalbigenin

External chemical identifiers:
CID:10001388, ChEMBL:CHEMBL463936, ZINC:ZINC000014780926, FDASRS:0RZW2IS86C, SureChEMBL:SCHEMBL5614134, MolPort-035-705-991

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Chemical structure information

SMILES:
CC(=CCc1cc(ccc1O)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)C

InChI:
InChI=1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-22-12-21(27)18(9-6-15(3)4)24(28)23(22)25(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3

InChIKey:
HTAZIHDXIUPDQP-UHFFFAOYSA-N

DeepSMILES:
CC=CCcccccc6O))))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: 1.762

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Chemical structure download