Características Generales
| NatID | 1189 |
| Nombre Común | NatID_1189 |
| Fórmula Molecular | C21H36O4S |
| Tipo Químico | Prenol lipids > Diterpenoids |
| Peso Molecular | 384.233 g/mol |
| Otros nombres |
Representaciones
| Smiles | CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCOS(C)(=O)=O)O2 |
| Inchi | InChI=1S/C21H36O4S/c1-16-8-9-17-18(2,3)10-7-11-20(17,5)21(16)13-12-19(4,25-21)14-15-24-26(6,22)23/h8,17H,7,9-15H2,1-6H3/t17-,19-,20-,21+/m0/s1 |
| Inchi Key | ZBPYGCNIXAHOMD-ZIBCJSCZSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 4.84 |
| TPSA | 52.60 |
| HBD | 0 |
| HBA | 4 |
| Enlaces Rotables | 4 |
| Anillos aromáticos | 0 |
| Átomos pesados | 26 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 4 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9450 | 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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