| Compound | Andrographolide |
| NPACT-Id | NPACT01129 |
| IUPAC | - |
| Synonyms | Andrographis;(3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one;bisandrographolide |
| PubChem Id | 5318517 |
| Class | Terpenoids |
| In-vitro anticancer activity | 10 cancer cell lines |
| In-Vivo anticancer activity | Yes |
| Targets | BAX | BID | CASP3 | CASP7 | CASP8 | CDK4 | IL2 | PSMD9 | TNF | All | |
| Properties | Physical Elemental Topological |
| InChi Key | BOJKULTULYSRAS-OTESTREVSA-N |
| InChi | 1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1 |
| SMILES | O[C@H]1[C@]([C@@H]2[C@]([C@@H](C(=C)CC2)C/C=C/2[C@H](O)COC2=O)(CC1)C)(CO)C |
|
SMART | [H]OC([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C(=C(/[H])[H])C([H])([H])C([H])([H])[C@]12[H])C([H])([H])C([H])=C1C(=O)OC([H])([H])[C@@]1([H])O[H] |
| CAS No. | 5508-58-7 |
|
Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | - |
| CTD | C030419 |
| HIT | C0325 |
| NCI-60 GI50 data | - |
| Suppliers | ABI Chem, Ambinter, ChemMol, MolPort, ZINC, |
| Drug-Likeliness Filters | Lipinski's rule of five | Yes |
| Ghose filter | Yes |
| Veber filter | Yes |
| Muegge Filter | Yes |
| Similarity Search | Human metabolite database | FDA approved drugs |