Summary

IMPPAT Phytochemical identifier: IMPHY002643

Phytochemical name: Lupinisoflavone H

Synonymous chemical names:
lupinisoflavone h

External chemical identifiers:
CID:14237662

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Chemical structure information

SMILES:
CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)c1c(c2)OC(C1)C(O)(C)C)C

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

InChIKey:
BBJBSCHGUMCQQR-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6O))ccoccc6=O))cO)ccc6)OCC5)CO)C)C)))))))))))))))))))C

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

NP-Likeness score: 2.614

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Chemical structure download