Características Generales
| NatID | 1341 |
| Nombre Común | NatID_1341 |
| Fórmula Molecular | C29H52O |
| Tipo Químico | Steroids and steroid derivatives > Stigmastanes and derivatives |
| Peso Molecular | 416.402 g/mol |
| Otros nombres | 83-45-4 |
Representaciones
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C |
| Inchi | InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| Inchi Key | LGJMUZUPVCAVPU-HRJGVYIJSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 8.10 |
| TPSA | 20.23 |
| HBD | 1 |
| HBA | 1 |
| Enlaces Rotables | 6 |
| Anillos aromáticos | 0 |
| Átomos pesados | 30 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 1 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9674 | 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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