General Characteristics
| NatID | 1201 |
| Common Name | NatID_1201 |
| Molecular Formula | C21H32O |
| Chemical Class | Prenol lipids > Diterpenoids |
| Molecular Weight | 300.245 g/mol |
| Other names |
Representations
| Smiles | C#CC[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C |
| Inchi | InChI=1S/C21H32O/c1-7-11-19(5)14-15-21(22-19)16(2)9-10-17-18(3,4)12-8-13-20(17,21)6/h1,9,17H,8,10-15H2,2-6H3/t17-,19+,20-,21+/m0/s1 |
| Inchi Key | BAUKPUHJARMXAN-FYZZASKESA-N |
| 3D Structure |
Calculated Properties
| clogP | 5.50 |
| TPSA | 9.23 |
| HBD | 0 |
| HBA | 1 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 1 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9462 | 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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