Summary

IMPPAT Phytochemical identifier: IMPHY002522

Phytochemical name: Lupinisolone C

Synonymous chemical names:
lupinisolone c

External chemical identifiers:
CID:14237667

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc2c(c1O)c(=O)c(co2)c1ccc(c2c1OC(C)(C)C(C2)O)O)C

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

InChIKey:
MSUIWRTZOBLKNX-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6O))c=O)cco6))cccccc6OCC)C)CC6)O))))))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(-c2cccc3c2OCCC3)coc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OCC1C1CCCC2CCCOC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCC2CCCCC21

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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: 2.469

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Chemical structure download