Características Generales
| NatID | 1548 |
| Nombre Común | NatID_1548 |
| Fórmula Molecular | C36H43NO16 |
| Tipo Químico | |
| Peso Molecular | 745.258 g/mol |
| Otros nombres | 36017-50-2 |
Representaciones
| Smiles | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(=O)[C@@H](C)[C@H](C)c4ncccc4C(=O)OC[C@@]4(C)O[C@@]1([C@H]3C)[C@@H](OC(C)=O)[C@@H]4C(=O)[C@@H]2OC(C)=O |
| Inchi | InChI=1S/C36H43NO16/c1-15-16(2)32(44)52-27-17(3)36-29(49-20(6)40)24(34(9,53-36)13-47-33(45)23-11-10-12-37-25(15)23)26(43)30(50-21(7)41)35(36,14-46-18(4)38)31(51-22(8)42)28(27)48-19(5)39/h10-12,15-17,24,27-31H,13-14H2,1-9H3/t15-,16-,17-,24-,27-,28+,29-,30-,31+,34+,35-,36-/m0/s1 |
| Inchi Key | HIZXOIDYACHULC-IGXIMVDGSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 1.56 |
| TPSA | 223.29 |
| HBD | 0 |
| HBA | 17 |
| Enlaces Rotables | 6 |
| Anillos aromáticos | 1 |
| Átomos pesados | 53 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 1 |
| Número de NO | 17 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 10228 | 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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