| Compound | Betulinic acid |
| NPACT-Id | NPACT00333 |
| IUPAC | [(3aS,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate |
| Synonyms | Mairin;Betulic acid |
| PubChem Id | 64971 |
| Class | Terpenoids |
| In-vitro anticancer activity | 9 cancer cell lines |
| In-Vivo anticancer activity | Yes |
| Targets | BAX | BCL2 | birc5a | CCND1 | SP1 | SP3 | SP4 | VEGFA | All | |
| Properties | Physical Elemental Topological |
| InChi Key | QGJZLNKBHJESQX-FZFNOLFKSA-N |
| InChi | 1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1 |
| SMILES | O[C@@H]1C([C@H]2[C@@]([C@@H]3[C@]([C@]4([C@@H]([C@@H]5[C@@](CC4)(CC[C@H]5C(=C)C)C(=O)O)CC3)C)(CC2)C)(CC1)C)(C)C |
|
SMART | [H]OC(=O)[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H] |
| CAS No. | 472-15-1 |
|
Structure
Download | 
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| Cross Refrence in other databases |
| Super Natural | 000472151 |
| CTD | C002070 |
| HIT | - |
| NCI-60 GI50 data | 472-15-1 |
| Suppliers | ABI Chem, Calbiochem, FINETECH, R&D Chemicals, Sigma-Aldrich, Therapeutic Targets Database, |
| 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 |