General Characteristics
| NatID | 603 |
| Common Name | mulin-12-ene-14-one-20-oic acid |
| Molecular Formula | C20H30O3 |
| Chemical Class | Prenol lipids > Sesquiterpenoids |
| Molecular Weight | 318.219 g/mol |
| Other names |
Representations
| Smiles | CC1=CC(=O)C[C@]2(C)CC[C@@]3(C(=O)O)[C@@H](CC[C@@H]3C(C)C)[C@@H]2C1 |
| Inchi | InChI=1S/C20H30O3/c1-12(2)15-5-6-16-17-10-13(3)9-14(21)11-19(17,4)7-8-20(15,16)18(22)23/h9,12,15-17H,5-8,10-11H2,1-4H3,(H,22,23)/t15-,16+,17+,19+,20+/m1/s1 |
| Inchi Key | WDFVNUUMOKGZGA-ORZNMBHWSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.47 |
| TPSA | 54.37 |
| HBD | 1 |
| HBA | 2 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9925 | Azorella prolifera | No | 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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