Summary

IMPPAT Phytochemical identifier: IMPHY012283

Phytochemical name: Dihydrodigoxin

Synonymous chemical names:
dihydrodigoxin

External chemical identifiers:
CID:92217

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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)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O

InChI:
InChI=1S/C41H66O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h19-31,33-38,42-45,47-48H,6-18H2,1-5H3

InChIKey:
QYVJGQUFXQMOOE-UHFFFAOYSA-N

DeepSMILES:
O=COCCC5)CCCCC5C)CO)CCC6CCCC6C)CCCC6)OCCCO)CCO6)C))OCCCO)CCO6)C))OCCCO)CCO6)C))O))))))))))))))))))))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)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: 2.11

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Chemical structure download