Summary

IMPPAT Phytochemical identifier: IMPHY002795

Phytochemical name: Lupinisoflavone N

Synonymous chemical names:
lupinisoflavone n

External chemical identifiers:
CID:14728999

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Chemical structure information

SMILES:
Oc1cc2occ(c(=O)c2c(c1CC(C(O)(C)C)O)O)c1ccc2c(c1O)CC(O2)C(O)(C)C

InChI:
InChI=1S/C25H28O9/c1-24(2,31)18(27)7-12-15(26)9-17-20(22(12)29)23(30)14(10-33-17)11-5-6-16-13(21(11)28)8-19(34-16)25(3,4)32/h5-6,9-10,18-19,26-29,31-32H,7-8H2,1-4H3

InChIKey:
VWJDUNSQXRTRSD-UHFFFAOYSA-N

DeepSMILES:
Occcoccc=O)c6cc%10CCCO)C)C))O))))O))))cccccc6O))CCO5)CO)C)C

Functional groups:
CO, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)CCO3)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCC3OCCC3C2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC2CCCC2C1

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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: 2.387

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Chemical structure download