Características Generales
| NatID | 1542 |
| Nombre Común | NatID_1542 |
| Fórmula Molecular | C38H47NO18 |
| Tipo Químico | Prenol lipids > Terpene lactones |
| Peso Molecular | 805.279 g/mol |
| Otros nombres | 1620766-87-1 |
Representaciones
| Smiles | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3C(OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CCC(C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O |
| Inchi | InChI=1S/C38H47NO18/c1-17-12-13-25-24(11-10-14-39-25)34(47)50-15-35(8)26-27(51-19(3)41)31(54-22(6)44)37(16-49-18(2)40)32(55-23(7)45)28(52-20(4)42)30(56-33(17)46)36(9,48)38(37,57-35)29(26)53-21(5)43/h10-11,14,17,26-32,48H,12-13,15-16H2,1-9H3/t17?,26-,27+,28+,29?,30+,31-,32+,35+,36+,37-,38+/m1/s1 |
| Inchi Key | QIHHQEWWGMEJTH-UAXWGAILSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 0.86 |
| TPSA | 252.75 |
| HBD | 1 |
| HBA | 19 |
| Enlaces Rotables | 7 |
| Anillos aromáticos | 1 |
| Átomos pesados | 57 |
| Carbociclos Aromáticos | 0 |
| Heterociclos Aromáticos | 1 |
| Número de NO | 19 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 10222 | 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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