Características Generales
| NatID | 1340 |
| Nombre Común | NatID_1340 |
| Fórmula Molecular | C30H50O |
| Tipo Químico | Prenol lipids > Triterpenoids |
| Peso Molecular | 426.386 g/mol |
| Otros nombres | 545-47-1 |
Representaciones
| Smiles | C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
| Inchi | InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 |
| Inchi Key | MQYXUWHLBZFQQO-QGTGJCAVSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 8.02 |
| TPSA | 20.23 |
| HBD | 1 |
| HBA | 1 |
| Enlaces Rotables | 1 |
| Anillos aromáticos | 0 |
| Átomos pesados | 31 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 1 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9671 | 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 |
| 9692 | Cecropia pachystachya | No | Unknown | Pedernera, A. M., Guardia, T., Guardia Calderón, C. E., Rotelli, A. E., de la Rocha, N. E., Saad, J. R., Lopez Verrilli, M. A., Garcia Aseff, S., & Pelzer, L. E. (2010). Anti-inflammatory effect of Acacia visco extracts in animal models. Inflammopharmacology, 18(5), 253–260. https://doi.org/10.1007/s10787-009-0028-6 |
| 10233 | Monteverdia spinosa | No | Low | Gutiérrez-Nicolás, F., Oberti, J. C., Ravelo, Á. G., & Estévez-Braun, A. (2014). β-Agarofurans and Sesquiterpene Pyridine Alkaloids from Maytenus spinosa. Journal of Natural Products, 77(8), 1853–1863. https://doi.org/10.1021/np500317t |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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