| Compound | 3-beta-O-[beta-D-quinovopyranosyl-(1->2)-alpha-L-arabinopyranosyl]hederagenin 28-O-[alpha-L-rhamnopyranosyl(1->4)-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl]ester. |
| NPACT-Id | NPACT01560 |
| IUPAC | - |
| Synonyms | - |
| PubChem Id | - |
| Class | Saponin |
| In-vitro anticancer activity | 2 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | No targets found |
| Properties | Physical Elemental Topological |
| InChi Key | WLFNVNXHUDPBGD-NRPCALCESA-N |
| InChi | 1S/C59H98O27/c1-23-32(62)37(67)46(48(75)78-23)84-52-42(72)36(66)41(71)51(86-52)82-31-12-13-55(5)29(56(31,6)22-61)11-14-58(8)30(55)10-9-25-26-19-54(3,4)15-17-59(26,18-16-57(25,58)7)53(76)85-45-34(64)27(20-60)80-49(43(45)73)77-21-28-33(63)35(65)40(70)50(81- |
| SMILES | C1C[C@@H]([C@@](C2[C@]1(C1[C@@](CC2)([C@]2(C(CC1)C1[C@@]([CH]C2)(CCC(C1)(C)C)C(=O)OC1[C@H]([C@H](O[C@H](CO)[C@H]1O)OC[C@H]1O[C@H](OC2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)O)C)[C@H](O)[C@H](O)[C@H]1O)O)C)C)C)(C)CO)OC1[C@@H](O)[C@H]([C@@H]([C@H](O1)OC1[C@H]([C@@H]([C@H](O[C@@H]1O)C)O)O)O)O |
|
SMART | [H]C1C[C@]2([#6])C(CCC3[C@@]4([#6])CC[C@H](OC5O[C@H](OC6[C@@H](O)O[C@H]([#6])[C@@H](O)[C@@H]6O)[C@@H](O)[C@H](O)[C@@H]5O)[C@@]([#6])(CO)C4CC[C@@]23[#6])C2C[C@]([#6])([#6])CC[C@]12C(=O)OC1[C@H](O)[C@@H](CO)O[C@H](OC[C@H]2O[C@H](OC3[C@H]([#6])O[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O |
| CAS No. | - |
|
Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | - |
| CTD | - |
| HIT | - |
| NCI-60 GI50 data | - |
| Suppliers | NA, |
| 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 |