Características Generales
| NatID | 1526 |
| Nombre Común | NatID_1526 |
| Fórmula Molecular | C33H38O10 |
| Tipo Químico | Prenol lipids > Sesquiterpenoids |
| Peso Molecular | 594.246 g/mol |
| Otros nombres | 132536-84-6 |
Representaciones
| Smiles | CC(=O)OC1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@@H](O)C[C@@H](C)[C@@]13OC2(C)C |
| Inchi | InChI=1S/C33H38O10/c1-18-17-23(36)26(39-19(2)34)32(6)28(42-30(38)22-15-11-8-12-16-22)25(41-29(37)21-13-9-7-10-14-21)24-27(40-20(3)35)33(18,32)43-31(24,4)5/h7-16,18,23-28,36H,17H2,1-6H3/t18-,23+,24-,25-,26+,27?,28-,32+,33-/m1/s1 |
| Inchi Key | ZECDOAHIXHWMRB-LESPWGKQSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 3.89 |
| TPSA | 134.66 |
| HBD | 1 |
| HBA | 10 |
| Enlaces Rotables | 6 |
| Anillos aromáticos | 2 |
| Átomos pesados | 43 |
| Carbociclos Aromáticos | 2 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 10 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 10206 | 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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