General Characteristics
| NatID | 583 |
| Common Name | oleanolic acid acetate |
| Molecular Formula | C32H50O4 |
| Chemical Class | Prenol lipids > Triterpenoids |
| Molecular Weight | 498.371 g/mol |
| Other names |
Representations
| Smiles | CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C |
| Inchi | InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25-,29-,30+,31+,32-/m0/s1 |
| Inchi Key | RIXNFYQZWDGQAE-DFHVBEEKSA-N |
| 3D Structure |
Calculated Properties
| clogP | 7.80 |
| TPSA | 63.60 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 36 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9790 | Mulguraea aspera | No | High |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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