F9R

Digitoxin

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is present as a standalone ligand in 1 entries

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Chemical Component Summary
Name	Digitoxin
Synonyms	3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-[(2R,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-14-oxidanyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Identifiers	3-[(3~{S},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-[(2~{R},4~{S},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{S},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{S},5~{S},6~{R})-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-14-oxidanyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2~{H}-furan-5-one
Formula	C₄₁ H₆₄ O₁₃
Molecular Weight	764.939
Type	NON-POLYMER
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]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O
InChI	InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
InChIKey	WDJUZGPOPHTGOT-XUDUSOBPSA-N

Chemical Details
Formal Charge	0
Atom Count	118
Chiral Atom Count	20
Bond Count	125
Aromatic Bond Count	0

Drug Info: DrugBank

DrugBank ID	DB01396
Name	Digitoxin
Groups	approved investigational
Description	A cardiac glycoside sometimes used in place of digoxin. It has a longer half-life than digoxin; toxic effects, which are similar to those of digoxin, are longer lasting. (From Martindale, The Extra Pharmacopoeia, 30th ed, p665)
Synonyms	Digitoxin Digitoxina Digitoksin Digitoxoside Digitoxinum Digitoxine
Brand Names	Digitaline Welcker Tab 0.1mg
Indication	For the treatment and management of congestive cardiac insufficiency, arrhythmias and heart failure.
Categories	Antiarrhythmic agents Carbohydrates Cardanolides Cardenolides Cardiac Glycosides Cardiac Therapy Cardiotonic Agents Cardiovascular Agents Compounds used in a research, industrial, or household setting Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A4 Substrates with a Narrow Therapeutic Index Cytochrome P-450 Substrates Digitalis Glycosides Enzyme Inhibitors Fused-Ring Compounds Glycosides Narrow Therapeutic Index Drugs P-glycoprotein substrates P-glycoprotein substrates with a Narrow Therapeutic Index Potential QTc-Prolonging Agents Protective Agents QTc Prolonging Agents Steroids
ATC-Code	C01AA04
CAS number	71-63-6

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Sodium/potassium-transporting ATPase subunit alpha-1	MGKGVGRDKYEPAAVSEQGDKKGKKGKKDRDMDELKKEVSMDDHKLSLDE...	unknown	inhibitor
Cholesterol side-chain cleavage enzyme, mitochondrial	MLAKGLPPRSVLVKGCQTFLSAPREGLGRLRVPTGEGAGISTRSPRPFNE...	unknown	inhibitor
Cytochrome P450 3A4	MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNI...	unknown	substrate
Serum albumin	MKWVTFISLLFLFSSAYSRGVFRRDAHKSEVAHRFKDLGEENFKALVLIA...	unknown
Solute carrier organic anion transporter family member 1A2	MGETEKRIETHRIRCLSKLKMFLLAITCAFVSKTLSGSYMNSMLTQIERQ...	unknown	inhibitor
Solute carrier organic anion transporter family member 4C1	MKSAKGIENLAFVPSSPDILRRLSASPSQIEVSALSSDPQRENSQPQELQ...	unknown	inhibitor
P-glycoprotein 1	MDLEGDRNGGAKKKNFFKLNNKSEKDKKEKKPTVSVFSMFRYSNWLDKLY...	unknown	substrate
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Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682