Características Generales
| NatID | 1399 |
| Nombre Común | NatID_1399 |
| Fórmula Molecular | C20H34O |
| Tipo Químico | Prenol lipids > Triterpenoids |
| Peso Molecular | 290.261 g/mol |
| Otros nombres |
Representaciones
| Smiles | C=C[C@]1(C)CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)O1 |
| Inchi | InChI=1S/C20H34O/c1-7-18(4)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)21-18/h7,15-16H,1,8-14H2,2-6H3/t15-,16+,18+,19-,20+/m0/s1 |
| Inchi Key | IGGWKHQYMAJOHK-GRLGQGAKSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 5.74 |
| TPSA | 9.23 |
| HBD | 0 |
| HBA | 1 |
| Enlaces Rotables | 1 |
| Anillos aromáticos | 0 |
| Átomos pesados | 21 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 1 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9973 | Smallanthus connatus | No | High | Bach, S. M., Schuff, C., Grau, A., & Catalán, C. A. N. (2007). Melampolides and other constituents from Smallanthus connatus. Biochemical Systematics and Ecology, 35(11), 785–789. https://doi.org/10.1016/j.bse.2007.03.015 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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