Summary

IMPPAT Phytochemical identifier: IMPHY003774

Phytochemical name: Lupinisol B

Synonymous chemical names:
lupinisol b

External chemical identifiers:
CID:14237669

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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)O)C

InChI:
InChI=1S/C25H26O7/c1-12(2)5-6-15-18(26)8-7-14(23(15)29)17-11-32-21-10-20(28)16(9-19(27)13(3)4)24(30)22(21)25(17)31/h5,7-8,10-11,19,26-30H,3,6,9H2,1-2,4H3

InChIKey:
OFSUVJPCIYIGKX-UHFFFAOYSA-N

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

Functional groups:
C=C(C)C, CC=C(C)C, CO, 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: 2.37

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Chemical structure download