| Compound | Pristimerin |
| NPACT-Id | NPACT00880 |
| IUPAC | methyl(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate |
| Synonyms | Pristimerin;Celastrol-methylether;24-Nor-D:A-friedooleana-1(10),3,5,7-tetraen-29-oic acid, 3-hydroxy-2-oxo-, methyl ester;methyl(2r,4as,6as,12br,14as,14br)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylate |
| PubChem Id | 159516 |
| Class | Terpenoids |
| In-vitro anticancer activity | 13 cancer cell lines |
| In-Vivo anticancer activity | No |
| Targets | NFKB1 | NOS2 | All | |
| Properties | Physical Elemental Topological |
| InChi Key | JFACETXYABVHFD-WXPPGMDDSA-N |
| InChi | 1S/C30H40O4/c1-18-19-8-9-22-28(4,20(19)16-21(31)24(18)32)13-15-30(6)23-17-27(3,25(33)34-7)11-10-26(23,2)12-14-29(22,30)5/h8-9,16,23,32H,10-15,17H2,1-7H3/t23-,26-,27-,28+,29-,30+/m1/s1 |
| SMILES | O(C(=O)[C@]1(C[C@H]2[C@]3([C@](CC[C@]2(CC1)C)(C1=CC=C2C(=CC(=O)C(=C2C)O)[C@@]1(CC3)C)C)C)C)C |
|
SMART | [H]OC1=C(C2=C([H])C([H])=C3[C@@](C2=C([H])C1=O)(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]31C([H])([H])[H])C([H])([H])[H] |
| CAS No. | 1258-84-0 |
|
Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | - |
| CTD | C009043 |
| HIT | - |
| NCI-60 GI50 data | - |
| Suppliers | AAA Chemistry, ABI Chem, ChemMol, EMD Biosciences, MolPort, ZINC, |
| 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 |