| Compound | Obovaten |
| NPACT-Id | NPACT00821 |
| IUPAC | - |
| Synonyms | Obovatine |
| PubChem Id | 387126 |
| Class | Lignans |
| In-vitro anticancer activity | 4 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | No targets found |
| Properties | Physical Elemental Topological |
| InChi Key | IODACEQTCDJDBL-LSIICPEOSA-N |
| InChi | 1S/C43H52N4O6/c1-6-24-16-22-18-42(40(49)52-4)36-28(12-14-46(20-22)38(24)42)26-8-10-30(48)32(34(26)44-36)33-31(51-3)11-9-27-29-13-15-47-21-23-17-25(7-2)39(47)43(19-23,41(50)53-5)37(29)45-35(27)33/h8-11,22-25,38-39,44-45,48H,6-7,12-21H2,1-5H3/t22?,23?,24?,2 |
| SMILES | O(C(=O)[C@]12[C@H]3N(C[C@@H](C1)C[C@@H]3CC)CCc1c2[nH]c2c1ccc(OC)c2c1c2[nH]c3[C@]4([C@H]5N(C[C@@H](C4)C[C@@H]5CC)CCc3c2ccc1O)C(=O)OC)C |
|
SMART | [H]OC1=C(C2=C(C([H])=C1[H])C1=C(N2[H])[C@]2(C(=O)OC([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])N(C([H])([H])C1([H])[H])[C@@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[H])C3([H])[H])C1=C(OC([H])([H])[H])C([H])=C([H])C2=C1N([H])C1=C2C([H])([H])C([H])([H])N2C([H])([H])[C@]3([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@@]2([H])[C@@]1(C(=O)OC([H])([H])[H])C3([H])[H] |
| 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 | Yes |
| Muegge Filter | No |
| Similarity Search | Human metabolite database | FDA approved drugs |