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CHEBI:28544 - digitoxin
| Formula | C41H64O13 |
| Net Charge | 0 |
| Average Mass | 764.950 |
| Monoisotopic Mass | 764.43469 |
| SMILES | [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@]3(O)CC[C@]4([H])C3=CC(=O)OC3)[C@@]1(C)CC[C@H](O[C@H]1C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O1)C2 |
| 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 |
| Wikipedia |
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| Roles Classification |
|---|
| Biological Role: | EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor An EC 3.6.3.* (acid anhydride hydrolase catalysing transmembrane movement of substances) inhibitor that interferes with the action of Na+/K+-transporting ATPase (EC 3.6.3.9). |
| Application: | cardioprotective agent Any protective agent that is able to prevent damage to the heart. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| digitoxin (CHEBI:28544) has functional parent digitoxigenin (CHEBI:42219) |
| digitoxin (CHEBI:28544) has role EC 3.6.3.9 (Na+/K+-transporting ATPase) inhibitor (CHEBI:63510) |
| digitoxin (CHEBI:28544) is a cardenolide glycoside (CHEBI:38092) |
| digitoxin (CHEBI:28544) is conjugate acid of digitoxin(1−) (CHEBI:145796) |
| Incoming Relation(s) |
| 3'''-O-acetyldigitoxin (CHEBI:53773) has functional parent digitoxin (CHEBI:28544) |
| digitoxin(1−) (CHEBI:145796) is conjugate base of digitoxin (CHEBI:28544) |
| IUPAC Name |
|---|
| 3β-[2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyloxy]-14-hydroxy-5β-card-20(22)-enolide |
| Synonyms | Source |
|---|---|
| Digitoxin | KEGG COMPOUND |
| Crystodigin (TN) | KEGG DRUG |
| Digitoxoside | ChemIDplus |
| Citations |
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