Summary

IMPPAT Phytochemical identifier: IMPHY013940

Phytochemical name: Uzarigenin-glucopyranosyl-glucopyranoside

Synonymous chemical names:
uzarigenin glycosides

External chemical identifiers:
CID:321972

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Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(C2)CCC2C3CCC3(C2(O)CCC3C2=CC(=O)OC2)C)C)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O

InChI:
InChI=1S/C35H54O14/c1-33-8-5-18(46-31-29(43)27(41)30(23(14-37)48-31)49-32-28(42)26(40)25(39)22(13-36)47-32)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(38)45-15-16/h11,17-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3

InChIKey:
HNBDQUWKHHHKSF-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCC6)CCCC6CCCC6O)CCC5C=CC=O)OC5)))))))))C)))))))))C))))))CCC6OCOCCO))CCC6O))O))O)))))))O))O

Functional groups:
CC1=CC(=O)OC1, CO, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 2.57

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Chemical structure download