Características Generales
| NatID | 1342 |
| Nombre Común | NatID_1342 |
| Fórmula Molecular | C21H26O9 |
| Tipo Químico | Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| Peso Molecular | 422.158 g/mol |
| Otros nombres | 76248-63-0 |
Representaciones
| Smiles | C=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 |
| Inchi | InChI=1S/C21H26O9/c1-11(2)17(23)28-15-9-20(5,25)21(26)7-6-19(4,30-21)8-14-16(15)13(18(24)29-14)10-27-12(3)22/h8,15,25-26H,1,6-7,9-10H2,2-5H3/b14-8+/t15-,19+,20+,21-/m0/s1 |
| Inchi Key | BZQDHZDSIXPDSS-CYDVCVIESA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 1.19 |
| TPSA | 128.59 |
| HBD | 2 |
| HBA | 9 |
| Enlaces Rotables | 4 |
| Anillos aromáticos | 0 |
| Átomos pesados | 30 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 9 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9676 | 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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