Summary

IMPPAT Phytochemical identifier: IMPHY002646

Phytochemical name: Lupinisolone B

Synonymous chemical names:
lupinisolone b

External chemical identifiers:
CID:14237666

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc2c(c1O)CC(C(O2)(C)C)O)C

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

InChIKey:
KOEOXESSOFRMKA-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6O))c=O)cco6))cccccc6O))CCCO6)C)C))O)))))))))))))))))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(-c2ccc3c(c2)CCCO3)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCC3OCCCC3C2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCCC2C1

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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: 2.527

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Chemical structure download