Summary

IMPPAT Phytochemical identifier: IMPHY012839

Phytochemical name: Lupinisoflavone D

Synonymous chemical names:
lupinisoflavone d

External chemical identifiers:
CID:5378771, ChEMBL:CHEMBL263445

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1O)CC(O2)C(O)(C)C

InChI:
InChI=1S/C20H18O7/c1-20(2,25)16-7-11-14(27-16)4-3-10(18(11)23)12-8-26-15-6-9(21)5-13(22)17(15)19(12)24/h3-6,8,16,21-23,25H,7H2,1-2H3

InChIKey:
FEZXFNWSKGIOKM-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)occc6=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: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 2.354

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Chemical structure download