Digitalin
Representations & DB's id
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| ChEBI: | CHEBI:28143 | |
|---|---|---|
| ChEMBL: | CHEMBL505674 | |
| PubChem: | 441856 | |
| IUPAC: | 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14,16-dihydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one | |
| Standard InChI: | InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18-,19+,20+,21-,22+,23-,25+,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1 | |
| Standard InChI Key: | CKNOLMVLQUPVMU-YMMLYESFSA-N | |
| SMILES: | CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C | |
Molecular propeties
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| AlogP: | -0.09 | |
|---|---|---|
| Hydrogen bonds acceptors: | 14 | |
| Hydrogen bonds donors: | 7 | |
| Rotatable bonds: | 7 | |
| Number of rings: | 7 | |
| Molecular Weight: | 712.37 | |
| Topological polar surface area: | 214 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.889 | |
| Number of carbons: | 36 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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