ChemSpider 2D Image | digoxin | C41H64O14

digoxin

  • Molecular FormulaC41H64O14
  • Average mass780.938 Da
  • Monoisotopic mass780.429626 Da
  • ChemSpider ID2006532
  • defined stereocentres - 21 of 21 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3b,5b,12b)-3-[(O-2,6-Dideoxy-b-D-ribo-hexopyranosyl-(1®4)-O-2,6-dideoxy-b-D-ribo-hexopyranosyl-(1®4)-2,6-dideoxy-b-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxycard-20(22)-enolide
(3b,5b,12b)-3-{[2,6-dideoxy-b-D-ribo-hexopyranosyl-(1®4)-2,6-dideoxy-b-D-ribo-hexopyranosyl-(1®4)-2,6-dideoxy-b-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide
(3β,5β,12β)-3-{[2,6-Dideoxy-β-D-ribo-hexopyranosyl-(1->;4)-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolid
(3β,5β,12β)-3-{[2,6-Dideoxy-β-D-ribo-hexopyranosyl-(1->;4)-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β,12β)-3-{[2,6-Didesoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-didesoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-didesoxy-β-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β,12β)-3-{[2,6-Didésoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-didésoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-didésoxy-β-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
(3β,5β,12β)-3-{[2,6-Didésoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-didésoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-didésoxy-β-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-ènolide
12b-Hydroxydigitoxin
12β-Hydroxydigitoxin
20830-75-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HSDB 214 [DBID]
37100_FLUKA [DBID]
BRN 0077011 [DBID]
C06956 [DBID]
D00298 [DBID]
D6003_SIGMA [DBID]
D6770_SIGMA [DBID]
MLS000069819 [DBID]
NCGC00090797-01 [DBID]
NSC 95100 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Ester; Drug; Food Toxin; Plant Toxin; Enzyme Inhibitor; Anti-Arrhythmia Agent; Cardiotonic Agent; Metabolite; Natural Compound Toxin, Toxin-Target Database T3D2670
    • Safety:

      20-36-45-60 Alfa Aesar B21902
      25 Alfa Aesar B21902
      C01AA05 Wikidata Q422222
      DANGER: POISON, causes CNS effects, irritation Alfa Aesar B21902
    • Target Organs:

      ATPase inhibitor TargetMol T1194
    • Chemical Class:

      A cardenolide glycoside that is digitoxin <stereo>beta</stereo>-hydroxylated at C-12. A cardiac glycoside extracted from the foxglove plant, <ital>Digitalis lanata</ital>, it is used to control ventr icular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation, but the margin between toxic and therapeutic doses is small. ChEBI CHEBI:4551
      A cardenolide glycoside that is digitoxin beta-hydroxylated at C-12. A cardiac glycoside extracted from the foxglove plant, Digitalis lanata, it is used to control ventr; icular rate in atrial fibril lation and in the management of congestive heart failure with atrial fibrillation, but the margin between toxic and therapeutic doses is small. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4551
    • Bio Activity:

      Cholesterol side-chain cleavage enzyme;Na+, K+-ATPase TargetMol T1194
      Digoxin is occasionally used in the treatment of various heart conditions, namely atrial fibrillation, atrial flutter and sometimes heart failure that cannot be controlled by other medication. MedChem Express http://www.medchemexpress.com/Gemifloxacin-mesylate.html, HY-B1049
      Membrane Transporter/Ion Channel TargetMol T1194
      Others MedChem Express HY-B1049

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 931.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 153.8±6.0 kJ/mol
Flash Point: 278.5±27.8 °C
Index of Refraction: 1.602
Molar Refractivity: 196.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.32
ACD/KOC (pH 5.5): 115.21
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.32
ACD/KOC (pH 7.4): 115.21
Polar Surface Area: 203 Å2
Polarizability: 77.9±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 572.3±5.0 cm3

Click to predict properties on the Chemicalize site






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