Summary

IMPPAT Phytochemical identifier: IMPHY004802

Phytochemical name: Lupinalbin E

Synonymous chemical names:
lupinalbin e

External chemical identifiers:
CID:44260097

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc1c(c2=O)c2c(o1)c1CC(Oc1cc2)C(O)(C)C

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

InChIKey:
YZFMCGFSQWFYCY-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))cco5)cCCOc5cc9))))CO)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2oc3c4c(ccc3c12)OCC4

Scaffold Graph/Node level:
OC1C2CCCCC2OC2OC3C4CCOC4CCC3C21

Scaffold Graph level:
CC1C2CCCCC2CC2CC3C4CCCC4CCC3C21

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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: 2.404

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Chemical structure download