Características Generales
| NatID | 1343 |
| Nombre Común | NatID_1343 |
| Fórmula Molecular | C19H24O9 |
| Tipo Químico | Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| Peso Molecular | 396.142 g/mol |
| Otros nombres | 103476-99-9 |
Representaciones
| Smiles | CC(=O)OCC1=C2/C(=C\[C@]3(C)CC[C@@](O)(O3)[C@](C)(O)C[C@H]2OC(C)=O)OC1=O |
| Inchi | InChI=1S/C19H24O9/c1-10(20)25-9-12-15-13(27-16(12)22)7-17(3)5-6-19(24,28-17)18(4,23)8-14(15)26-11(2)21/h7,14,23-24H,5-6,8-9H2,1-4H3/b13-7+/t14-,17+,18-,19-/m1/s1 |
| Inchi Key | GSADBENAXUTZTK-RRRPBPPSSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 0.63 |
| TPSA | 128.59 |
| HBD | 2 |
| HBA | 9 |
| Enlaces Rotables | 3 |
| Anillos aromáticos | 0 |
| Átomos pesados | 28 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 9 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9678 | Lessingianthus mollissimus | No | Unknown | Catalán, C. A. N., de Iglesias, D. I. A., Kavka, J., Sosa, V. E., & Herz, W. (1986). Sesquiterpene Lactones and Other Constituents of Vernonia mollissima and Vernonia squamulosa. Journal of Natural Products, 49(2), 351–353. https://doi.org/10.1021/np50044a031 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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