Summary

IMPPAT Phytochemical identifier: IMPHY002621

Phytochemical name: Lupinisolone A

Synonymous chemical names:
lupinisolone a

External chemical identifiers:
CID:14237665

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Chemical structure information

SMILES:
CC(=CCc1cc(ccc1O)c1coc2c(c1=O)c(O)c1c(c2)OC(C(C1)O)(C)C)C

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

InChIKey:
CDLIAMHAUSAXIS-UHFFFAOYSA-N

DeepSMILES:
CC=CCcccccc6O))))ccoccc6=O))cO)ccc6)OCCC6)O))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)CCCO3

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CC3OCCCC3CC21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CC3CCCCC3CC21

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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: 2.507

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Chemical structure download