Summary

IMPPAT Phytochemical identifier: IMPHY002805

Phytochemical name: Lupinalbin B

Synonymous chemical names:
lupinalbin b

External chemical identifiers:
CID:14309761, ZINC:ZINC000059778194

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)oc2c1ccc(c2)O)C

InChI:
InChI=1S/C20H16O6/c1-9(2)3-5-11-13(22)8-15-17(18(11)23)19(24)16-12-6-4-10(21)7-14(12)25-20(16)26-15/h3-4,6-8,21-23H,5H2,1-2H3

InChIKey:
NOYRXEKDLRHOOL-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6O))c=O)cco6)occ5cccc6)O)))))))))))))))))C

Functional groups:
CC=C(C)C, 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: Isoflavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Coumaronochromones

NP-Likeness score: 2.081

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Chemical structure download