| Compound | Mesaconitin |
| NPACT-Id | NPACT00769 |
| IUPAC | - |
| Synonyms | Aconitane-3,8,13,14,15-pentol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,15alpha,16beta)- |
| PubChem Id | 17679 |
| Class | Flavonoid |
| In-vitro anticancer activity | 2 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | No targets found |
| Properties | Physical Elemental Topological |
| InChi Key | XUHJBXVYNBQQBD-BLQFUFGUSA-N |
| InChi | 1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19?,20?,21-,22?,23?,24-,25-,26?,27?,28+,30?,31-,32?, |
| SMILES | O([C@@]12[C@@H]3[C@H]4N(C[C@]5([C@H]([C@]4([C@H]4[C@@H]1[C@H](OC(=O)c1ccccc1)[C@](O)(C4)[C@@H](OC)[C@H]2O)[C@@H](OC)C[C@H]5O)[C@H]3OC)COC)C)C(=O)C |
|
SMART | [H]O[C@]1([H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]23[C@]4([H])[N@@](C([H])([H])[H])C([H])([H])[C@@]1(C([H])([H])OC([H])([H])[H])[C@@]2([H])[C@@]([H])(OC([H])([H])[H])[C@]4([H])[C@]1(OC(=O)C([H])([H])[H])[C@@]2([H])[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@](O[H])(C([H])([H])[C@@]32[H])[C@@]([H])(OC([H])([H])[H])[C@@]1([H])O[H] |
| CAS No. | 2752-64-9 |
|
Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | - |
| CTD | C019470 |
| HIT | - |
| NCI-60 GI50 data | - |
| Suppliers | ABI Chem, ChemMol, |
| 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 |