Características Generales
| NatID | 1372 |
| Nombre Común | NatID_1372 |
| Fórmula Molecular | C15H20O3 |
| Tipo Químico | Prenol lipids > Terpene lactones |
| Peso Molecular | 248.141 g/mol |
| Otros nombres |
Representaciones
| Smiles | CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1 |
| Inchi | InChI=1S/C15H20O3/c1-7-4-5-9-8(2)14(16)17-13(9)12-10(7)6-11-15(12,3)18-11/h8-9,11-13H,4-6H2,1-3H3/t8-,9-,11+,12-,13-,15+/m0/s1 |
| Inchi Key | WLJBKCYEKTZMBW-NMZOAQAJSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 2.45 |
| TPSA | 38.83 |
| HBD | 0 |
| HBA | 3 |
| Enlaces Rotables | 0 |
| Anillos aromáticos | 0 |
| Átomos pesados | 18 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 3 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9796 | Dimerostemma aspilioides | No | High | Silva, G. L., Gil, R. R., Sosa, V. E., & Suárez, A. R. (1992). Structural and conformation analysis of sesquiterpene lactones by proton nuclear magnetic resonance. Phytochemical Analysis, 3(6), 258–262. https://doi.org/10.1002/pca.2800030605 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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