Características Generales
| NatID | 1395 |
| Nombre Común | NatID_1395 |
| Fórmula Molecular | C18H30O2 |
| Tipo Químico | Fatty Acyls > Lineolic acids and derivatives |
| Peso Molecular | 278.225 g/mol |
| Otros nombres |
Representaciones
| Smiles | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O |
| Inchi | InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9- |
| Inchi Key | DTOSIQBPPRVQHS-PDBXOOCHSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 5.66 |
| TPSA | 37.30 |
| HBD | 1 |
| HBA | 1 |
| Enlaces Rotables | 13 |
| Anillos aromáticos | 0 |
| Átomos pesados | 20 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 2 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9960 | 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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