General Characteristics
| NatID | 1217 |
| Common Name | NatID_1217 |
| Molecular Formula | C22H36O2 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 332.272 g/mol |
| Other names |
Representations
| Smiles | CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(C/C=C/CO)O2 |
| Inchi | InChI=1S/C22H36O2/c1-17-9-10-18-19(2,3)11-8-13-21(18,5)22(17)15-14-20(4,24-22)12-6-7-16-23/h6-7,9,18,23H,8,10-16H2,1-5H3/b7-6+/t18-,20+,21-,22+/m0/s1 |
| Inchi Key | CEXQXWUJGBLQRC-WPYBIJRNSA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.42 |
| TPSA | 29.46 |
| HBD | 1 |
| HBA | 2 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 24 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9478 | Grindelia pulchella | No | Very High | Reta, G. F., Chiaramello, A. I., García, C., León, L. G., Martín, V. S., Padrón, J. M., Tonn, C. E., & Donadel, O. J. (2013). Derivatives of grindelic acid: From a non-active natural diterpene to synthetic antitumor derivatives. European Journal of Medicinal Chemistry, 67, 28–38. https://doi.org/10.1016/j.ejmech.2013.06.013 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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