Glycosides
PubChem CID: 637579
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| Compound Synonyms | Glycosides, Kombetin, Strodival, Acocantherin, Rectobaina, Solufantina, Strophalen, Strophosan, Astrobain, Gratibain, Uabaina, G-Strophicor, Glycoside, 3-[(1S,3S,5R,8R,9S,10R,11R,13R,14R,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one, 630-60-4, O-glycoside, O-glycosides, 3-((1S,3S,5R,8R,9S,10R,11R,13R,14R,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-((2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)-2H-furan-5-one, CHEBI:24400 |
|---|---|
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 41.0 |
| Description | Ouabain, a cardiac glycoside similar to digitoxin, is used to treat congestive heart failure and supraventricular arrhythmias due to reentry mechanisms, and to control ventricular rate in the treatment of chronic atrial fibrillation. Glycosides is found in allspice, fig, and apricot. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 3-[(1S,3S,5R,8R,9S,10R,11R,13R,14R,17S)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | -1.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroid lactones |
| Molecular Formula | C29H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPMXVESGRSUGHW-NZMIQZKWSA-N |
| Fcsp3 | 0.896551724137931 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | Acocantherin, Acolongifloriside k, Astrobain, G-strophanthin, G-strophicor, Gratibain, Gratus strophanthin, Kombetin, Ouabagenin l-rhamnoside, Ouabain, Ouabaine, Purostrophan, Rectobaina, Solufantina, Strodival, Strophalen, Strophanthin g, Strophoperm, Strophosan, Uabaina, Acolongifloriside K, g-Strophanthin, g-Strophicor, Ouabagenin L-rhamnoside, Glycosides, Acolongifloroside K, g Strophanthin |
| Compound Name | Glycosides |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 584.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.129885800000004 |
| Inchi | InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15+,16+,17-,18-,19+,21-,22-,23-,24-,25+,26-,27-,28-,29-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@@H]([C@@]3([C@@H]4[C@@H](CC[C@]3(C2)O)[C@@]5(CC[C@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cardenolide glycosides and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pimenta Dioica (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all