| Compound | Casearborin A |
| NPACT-Id | NPACT00399 |
| IUPAC | [(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] 4-hydroxy-3-methoxybenzoate |
| Synonyms | - |
| PubChem Id | 5352094 |
| Class | Terpenoids |
| In-vitro anticancer activity | 2 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | No targets found |
| Properties | Physical Elemental Topological |
| InChi Key | RKOVIXOSRVSKPI-OLAUXWBOSA-N |
| InChi | 1S/C31H38O8/c1-7-18(2)12-14-30(6)19(3)13-15-31-25(28(36-20(4)32)39-29(31)37-21(5)33)16-24(17-26(30)31)38-27(35)22-8-10-23(34)11-9-22/h7-12,16,19,24,26,28-29,34H,1,13-15,17H2,2-6H3/b18-12+/t19-,24+,26+,28+,29-,30-,31-/m1/s1 |
| SMILES | O1[C@@H](OC(=O)C)[C@]23[C@H]([C@@]([C@@H](CC2)C)(C/C=C(C)/C=C)C)C[C@@H](OC(=O)c2ccc(O)cc2)C=C3[C@H]1OC(=O)C |
|
SMART | [#6][C@@H]1CC[C@@]23[C@H](OC([#6])=O)O[C@H](OC([#6])=O)C2=C[C@@H](C[C@H]3[C@]1([#6])CC=C(/[#6])C=C)OC(=O)C1=CC=C(O)C=C1 |
| CAS No. | - |
|
Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | - |
| CTD | - |
| HIT | - |
| NCI-60 GI50 data | - |
| Suppliers | ABI Chem, |
| 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 |