General Characteristics
| NatID | 594 |
| Common Name | [(2S,3S)-3-[[(2'S,4aS,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]methyl]oxiran-2-yl]methanol |
| Molecular Formula | C22H36O3 |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 348.266 g/mol |
| Other names |
Representations
| Smiles | CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(C[C@@H]1O[C@H]1CO)O2 |
| Inchi | InChI=1S/C22H36O3/c1-15-7-8-18-19(2,3)9-6-10-21(18,5)22(15)12-11-20(4,25-22)13-16-17(14-23)24-16/h7,16-18,23H,6,8-14H2,1-5H3/t16-,17-,18-,20-,21-,22+/m0/s1 |
| Inchi Key | MDYZXVPXJVXOMY-XHQZWYKSSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.63 |
| TPSA | 41.99 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 3 |
| Aromatic Rings | 0 |
| Heavy Atoms | 25 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9445 | 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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