Características Generales
| NatID | 60 |
| Nombre Común | Undefined (C5) |
| Fórmula Molecular | C21H26O8 |
| Tipo Químico | Fatty Acyls > Fatty alcohol esters |
| Peso Molecular | 406.163 g/mol |
| Otros nombres |
Representaciones
| Smiles | CC=C(C)C(=O)OC1CC(C)C2(O)CCC(C=C3OC(=O)C(COC(C)=O)=C31)O2 |
| Inchi | InChI=1S/C21H26O8/c1-5-11(2)19(23)27-16-8-12(3)21(25)7-6-14(29-21)9-17-18(16)15(20(24)28-17)10-26-13(4)22/h5,9,12,14,16,25H,6-8,10H2,1-4H3 |
| Inchi Key | LIFHFVFJVXMBIB-UHFFFAOYSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 2.07 |
| TPSA | 108.36 |
| HBD | 1 |
| HBA | 8 |
| Enlaces Rotables | 4 |
| Anillos aromáticos | 0 |
| Átomos pesados | 29 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 8 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9614 | Vernonanthura nudiflora | No | Unknown | Bardón, A., Kamiya, N. I., De Ponce De Léon, C. A., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1992). Glaucolides and related sesquiterpene lactones from Vernonia nudiflora and Chrysolaena propinqua. Phytochemistry, 31(2), 609–613. https://doi.org/10.1016/0031-9422(92)90045-r |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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