Características Generales
| NatID | 1697 |
| Nombre Común | NatID_1697 |
| Fórmula Molecular | C36H50O11 |
| Tipo Químico | Prenol lipids > Terpene lactones |
| Peso Molecular | 658.335 g/mol |
| Otros nombres | 866925-41-9 |
Representaciones
| Smiles | COC(=O)[C@@]12CC[C@@]3(C)[C@@H]4C=CC(=O)OCC4([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@]1(C)CC[C@@]1(C)CC=C(C)C[C@]12O |
| Inchi | InChI=1S/C36H50O11/c1-20-12-13-31(6)14-16-33(8)28-27(46-23(4)38)29(47-24(5)39)34(21(2)45-22(3)37)19-44-26(40)11-10-25(34)32(28,7)15-17-35(33,30(41)43-9)36(31,42)18-20/h10-12,21,25,27-29,42H,13-19H2,1-9H3/t21-,25+,27+,28+,29+,31-,32+,33-,34?,35+,36+/m1/s1 |
| Inchi Key | ZBTLRWJFYVZPKX-RUAVNQIRSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 4.38 |
| TPSA | 151.73 |
| HBD | 1 |
| HBA | 11 |
| Enlaces Rotables | 5 |
| Anillos aromáticos | 0 |
| Átomos pesados | 47 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 11 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 10417 | Galphimia glauca | No | Low | Herrera-Ruiz, M., González-Cortazar, M., Jiménez-Ferrer, E., Zamilpa, A., Álvarez, L., Ramírez, G., & Tortoriello, J. (2006). Anxiolytic Effect of Natural Galphimines from Galphimia glauca and their Chemical Derivatives. Journal of Natural Products, 69(1), 59–61. https://doi.org/10.1021/np050305x |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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