General Characteristics
| NatID | 699 |
| Common Name | 3-epioleanolic acid |
| Molecular Formula | C30H48O3 |
| Chemical Class | Prenol lipids > Triterpenoids |
| Molecular Weight | 456.360 g/mol |
| Other names |
Representations
| Smiles | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
| Inchi | InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23+,27-,28+,29+,30-/m0/s1 |
| Inchi Key | MIJYXULNPSFWEK-KDQGZELNSA-N |
| 3D Structure |
Calculated Properties
| clogP | 7.23 |
| 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 |
|---|---|---|---|---|
| 9441 | Lampayo hieronymi | No | Very High | Alvarez, M. E., Rotelli, A. E., Pelzer, L. E., Saad, J. R., & Giordano, O. (2000). Phytochemical study and anti-inflammatory properties of Lampaya hieronymi Schum. ex Moldenke. Il Farmaco, 55(6–7), 502–505. https://doi.org/10.1016/s0014-827x(00)00067-7 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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