Características Generales
| NatID | 624 |
| Nombre Común | reticulin |
| Fórmula Molecular | C19H23NO4 |
| Tipo Químico | Isoquinolines and derivatives > Benzylisoquinolines |
| Peso Molecular | 329.163 g/mol |
| Otros nombres | 485-19-8 |
Representaciones
| Smiles | COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CCN2C)cc1O |
| Inchi | InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1 |
| Inchi Key | BHLYRWXGMIUIHG-HNNXBMFYSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 2.89 |
| TPSA | 62.16 |
| HBD | 2 |
| HBA | 5 |
| Enlaces Rotables | 4 |
| Anillos aromáticos | 2 |
| Átomos pesados | 24 |
| Carbociclos Aromáticos | 2 |
| Heterociclos Aromáticos | 0 |
| Número de NO | 5 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9721 | Annona emarginata | No | Very High | Nieto, M. (1986). Alkaloids from Rollinia emarginata. Journal of Natural Products, 49(4), 717–717. https://doi.org/10.1021/np50046a037 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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