| Compound | Sitoindoside IX |
| NPACT-Id | NPACT00949 |
| IUPAC | - |
| Synonyms | (4|A,5|A,6|A,22r)-4-hydroxy-1,26-dioxo-5,6:22,26-diepoxyergosta-2,24-dien-27-yl |A-d-glucopyranoside;Sitoindoside IX;Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-27-(beta-D-glucopyranosyloxy)-4,22-dihydroxy-1-oxo-,delta-lactone,(4beta,5beta,6beta,22R)- |
| PubChem Id | 189586 |
| Class | Steroids |
| In-vitro anticancer activity | 4 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | No targets found |
| Properties | Physical Elemental Topological |
| InChi Key | WKCJIGSUKSPCKI-WNXUODGFSA-N |
| InChi | 1S/C34H48O11/c1-15-11-22(43-30(41)18(15)14-42-31-29(40)28(39)27(38)23(13-35)44-31)16(2)19-5-6-20-17-12-26-34(45-26)25(37)8-7-24(36)33(34,4)21(17)9-10-32(19,20)3/h7-8,16-17,19-23,25-29,31,35,37-40H,5-6,9-14H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,25-,26+,27+, |
| SMILES | O1[C@@]23[C@]([C@@H]4[C@H]([C@H]5[C@@]([C@H](CC5)[C@@H]([C@@H]5OC(=O)C(=C(C5)C)CO[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C)(CC4)C)C[C@@H]12)(C)C(=O)C=C[C@@H]3O |
|
SMART | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])C2=C(C([H])([H])[H])C([H])([H])[C@@]([H])(OC2=O)[C@@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])[C@@]5([H])O[C@]55[C@@]([H])(O[H])C([H])=C([H])C(=O)[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] |
| CAS No. | - |
|
Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | - |
| CTD | C467020 |
| 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 | No |
| Similarity Search | Human metabolite database | FDA approved drugs |