Características Generales
| NatID | 1397 |
| Nombre Común | NatID_1397 |
| Fórmula Molecular | C20H36O2 |
| Tipo Químico | Fatty Acyls > Lineolic acids and derivatives |
| Peso Molecular | 308.272 g/mol |
| Otros nombres |
Representaciones
| Smiles | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC |
| Inchi | InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11- |
| Inchi Key | FMMOOAYVCKXGMF-MURFETPASA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 6.36 |
| TPSA | 26.30 |
| HBD | 0 |
| HBA | 2 |
| Enlaces Rotables | 15 |
| Anillos aromáticos | 0 |
| Átomos pesados | 22 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 2 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9969 | 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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