General Characteristics
| NatID | 965 |
| Common Name | NatID_965 |
| Molecular Formula | C22H34O5 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 378.241 g/mol |
| Other names |
Representations
| Smiles | CC(=O)O[C@@H]1C[C@]2(C)CC[C@@]3(C(=O)O)[C@@H](CC[C@@H]3C(C)C)[C@@H]2C=C[C@]1(C)O |
| Inchi | InChI=1S/C22H34O5/c1-13(2)15-6-7-17-16-8-9-21(5,26)18(27-14(3)23)12-20(16,4)10-11-22(15,17)19(24)25/h8-9,13,15-18,26H,6-7,10-12H2,1-5H3,(H,24,25)/t15-,16+,17+,18-,20+,21+,22+/m1/s1 |
| Inchi Key | JJIIOGRIIJVYAS-ZELOLHMESA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.80 |
| TPSA | 83.83 |
| HBD | 2 |
| HBA | 4 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 5 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9055 | Azorella prolifera | No | Very High | Chiaramello, A. I., Ardanaz, C. E., Garcı́a, E. E., & Rossomando, P. C. (2003). Mulinane-type diterpenoids from Mulinum spinosum. Phytochemistry, 63(8), 883–886. https://doi.org/10.1016/s0031-9422(03)00344-3 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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