Digoxin

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==Description==
==Description==
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[http://crdd.osdd.net/raghava/hmrbase/test_extract.php?&db=arun&table=nphormonet&id=1321&show=SHOW-3D Show 3-D Structure]
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A cardiotonic glycoside obtained mainly from Digitalis lanata; it  consists of three sugars and the aglycone DIGOXIGENIN. Digoxin has  positive inotropic and negative chronotropic activity. It is used to  control ventricular rate in ATRIAL FIBRILLATION and in the management  of congestive heart failure with atrial fibrillation. Its use in  congestive heart failure and sinus rhythm is less certain. The margin  between toxic and therapeutic doses is small. (From Martindale, The  Extra Pharmacopoeia, 30th ed, p666)
A cardiotonic glycoside obtained mainly from Digitalis lanata; it  consists of three sugars and the aglycone DIGOXIGENIN. Digoxin has  positive inotropic and negative chronotropic activity. It is used to  control ventricular rate in ATRIAL FIBRILLATION and in the management  of congestive heart failure with atrial fibrillation. Its use in  congestive heart failure and sinus rhythm is less certain. The margin  between toxic and therapeutic doses is small. (From Martindale, The  Extra Pharmacopoeia, 30th ed, p666)
==General Properties==
==General Properties==
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*[http://www.drugbank.ca/drugs/DB00390]Drugbank
*[http://www.drugbank.ca/drugs/DB00390]Drugbank
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Current revision

Contents

[edit] Description

Show 3-D Structure

A cardiotonic glycoside obtained mainly from Digitalis lanata; it consists of three sugars and the aglycone DIGOXIGENIN. Digoxin has positive inotropic and negative chronotropic activity. It is used to control ventricular rate in ATRIAL FIBRILLATION and in the management of congestive heart failure with atrial fibrillation. Its use in congestive heart failure and sinus rhythm is less certain. The margin between toxic and therapeutic doses is small. (From Martindale, The Extra Pharmacopoeia, 30th ed, p666)

[edit] General Properties

*Molecular Weight

780.94

*Molecular Formula

C41H64O14

*IUPAC NAME

4-[(3S,5R,8R,9S,10S,12R,13S,14S)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5H-furan-2-one

*Canonical Smiles

CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O

*Isomeric Smiles

C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O


[edit] PhysioChemical Properties

*Melting Point

1.26(EXP)

*LogP

64.8(EXP) at 25C

*Water Solubility


[edit] External Links

  • [1]Pubchem
  • [2]KEGG Compound
  • [3]Human Metabolome DataBase
  • [4]Drugbank