| Compound | Neritaloside |
| NPACT-Id | NPACT00811 |
| IUPAC | [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate |
| Synonyms | - |
| PubChem Id | 289842 |
| Class | Steroids |
| In-vitro anticancer activity | 10 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | No targets found |
| Properties | Physical Elemental Topological |
| InChi Key | UZQOZJNEDXAJEZ-WAIGGTDDSA-N |
| InChi | 1S/C32H48O10/c1-16-26(35)28(38-5)27(36)29(40-16)42-20-8-10-30(3)19(13-20)6-7-22-21(30)9-11-31(4)25(18-12-24(34)39-15-18)23(41-17(2)33)14-32(22,31)37/h12,16,19-23,25-29,35-37H,6-11,13-15H2,1-5H3/t16?,19-,20+,21+,22-,23+,25+,26?,27?,28?,29?,30+,31-,32+/m1/s |
| SMILES | O[C@@]12[C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](OC)[C@H]3O)C)CC4)C)CC[C@@]1([C@H]([C@@H](OC(=O)C)C2)C1=CC(=O)OC1)C |
|
SMART | [H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]4([H])[C@]3([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]([H])(C5=C([H])C(=O)OC5([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]43O[H])C2([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])OC([H])([H])[H] |
| CAS No. | 465-13-4;639-01-0 |
|
Structure
Download | 
|
| Cross Refrence in other databases |
| Super Natural | - |
| CTD | C415147 |
| HIT | - |
| NCI-60 GI50 data | - |
| Suppliers | AAA Chemistry, ABI Chem, Kingston Chemistry, |
| Drug-Likeliness Filters | Lipinski's rule of five | No |
| Ghose filter | No |
| Veber filter | No |
| Muegge Filter | Yes |
| Similarity Search | Human metabolite database | FDA approved drugs |