Summary

IMPPAT Phytochemical identifier: IMPHY002523

Phytochemical name: Lupinisol A

Synonymous chemical names:
lupinisol a

External chemical identifiers:
CID:14237668

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Chemical structure information

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

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

InChIKey:
ALEUBOFIDHNMTA-UHFFFAOYSA-N

DeepSMILES:
CC=CCcccccc6O))))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: 2.299

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Chemical structure download