Summary

IMPPAT Phytochemical identifier: IMPHY004696

Phytochemical name: Lupinalbin A

Synonymous chemical names:
lupinalbin a

External chemical identifiers:
CID:5324349, ChEMBL:CHEMBL312186, SureChEMBL:SCHEMBL7053457

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Chemical structure information

SMILES:
Oc1ccc2c(c1)oc1c2c(=O)c2c(o1)cc(cc2O)O

InChI:
InChI=1S/C15H8O6/c16-6-1-2-8-10(4-6)20-15-12(8)14(19)13-9(18)3-7(17)5-11(13)21-15/h1-5,16-18H

InChIKey:
BBBAWACESCACAP-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)occ5c=O)cco6)cccc6O)))O

Functional groups:
c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2oc3ccccc3c12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2OC3CCCCC3C21

Scaffold Graph level:
CC1C2CCCCC2CC2CC3CCCCC3C21

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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: Coumaronochromones

NP-Likeness score: 1.579

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Chemical structure download