Summary

IMPPAT Phytochemical identifier: IMPHY002806

Phytochemical name: Lupinalbin C

Synonymous chemical names:
lupinalbin c

External chemical identifiers:
CID:14309762

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Chemical structure information

SMILES:
Oc1ccc2c(c1)oc1c2c(=O)c2c(o1)cc1c(c2O)CC(O1)C(O)(C)C

InChI:
InChI=1S/C20H16O7/c1-20(2,24)14-6-10-12(25-14)7-13-16(17(10)22)18(23)15-9-4-3-8(21)5-11(9)26-19(15)27-13/h3-5,7,14,21-22,24H,6H2,1-2H3

InChIKey:
OUXVZUSNVCVRFP-UHFFFAOYSA-N

DeepSMILES:
Occcccc6)occ5c=O)cco6)cccc6O))CCO5)CO)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2cc3c(cc2oc2oc4ccccc4c12)OCC3

Scaffold Graph/Node level:
OC1C2CC3CCOC3CC2OC2OC3CCCCC3C21

Scaffold Graph level:
CC1C2CC3CCCC3CC2CC2CC3CCCCC3C21

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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: Coumaronochromones

NP-Likeness score: 2.459

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Chemical structure download