General Characteristics
| NatID | 9 |
| Common Name | Ursolic Acid |
| Molecular Formula | C30H48O3 |
| Chemical Class | Prenol lipids > Triterpenoids |
| Molecular Weight | 456.360 g/mol |
| Other names |
Representations
| Smiles | C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C |
| Inchi | InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1 |
| Inchi Key | WCGUUGGRBIKTOS-GPOJBZKASA-N |
| 3D Structure |
Calculated Properties
| clogP | 7.09 |
| TPSA | 57.53 |
| HBD | 2 |
| HBA | 2 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 33 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9898 | Aspidosperma quebracho-blanco | No | High | Wächter, G. A., Valcic, S., Flagg, M. L., Franzblau, S. G., Montenegro, G., Suarez, E., & Timmermann, B. N. (1999). Antitubercular activity of pentacyclic triterpenoids from plants of Argentina and Chile. Phytomedicine, 6(5), 341–345. https://doi.org/10.1016/s0944-7113(99)80056-7 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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