Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008588

Phytochemical name: Digoxigenin-3-O-beta-D-digitoxosido-beta-D-glucomethyloside

Synonymous chemical names:
digoxigenin-3-O-beta-D-digitoxosido-beta-D-glucomethyloside, digoxigenin-3-o-beta-d-digitoxosido-beta-d-glucomethyloside

External chemical identifiers:
CID:CID_181943

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Chemical structure information

SMILES:
O=C1OCC(=C1)C1CCC2(C1(C)C(O)CC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1OC(C)C(C(C1O)O)O)O

InChI:
InChI=1S/C35H54O12/c1-16-28(39)29(40)30(41)32(45-16)47-31-17(2)44-27(14-24(31)36)46-20-7-9-33(3)19(12-20)5-6-22-23(33)13-25(37)34(4)21(8-10-35(22,34)42)18-11-26(38)43-15-18/h11,16-17,19-25,27-32,36-37,39-42H,5-10,12-15H2,1-4H3

InChIKey:
FSKRCOPPXZHDSV-UHFFFAOYSA-N

DeepSMILES:
O=COCC=C5)CCCCC5C)CO)CCC6CCCC6C)CCCC6)OCCCO)CCO6)C))OCOCC)CCC6O))O))O)))))))))))))))))))))))O

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

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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: 2.98

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Chemical structure download