General Characteristics
| NatID | 605 |
| Common Name | mulinenic acid |
| Molecular Formula | C20H30O3 |
| Chemical Class | Oxanes |
| Molecular Weight | 318.219 g/mol |
| Other names |
Representations
| Smiles | CC(C)[C@H]1CC[C@H]2[C@@H]3C=C[C@]4(C)CC[C@@]3(CC[C@@]21C(=O)O)CO4 |
| Inchi | InChI=1S/C20H30O3/c1-13(2)14-4-5-16-15-6-7-18(3)8-9-19(15,12-23-18)10-11-20(14,16)17(21)22/h6-7,13-16H,4-5,8-12H2,1-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20+/m1/s1 |
| Inchi Key | QUIYFMAFJIAUMA-PCMNTEJDSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.27 |
| TPSA | 46.53 |
| 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 |
|---|---|---|---|---|
| 9053 | 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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