Características Generales
| NatID | 83 |
| Nombre Común | 5-(2-Hydroxy-3-methoxy-3-methylbutoxy)-6,7-methylenedioxycoumarin |
| Fórmula Molecular | C16H18O7 |
| Tipo Químico | Coumarins and derivatives |
| Peso Molecular | 322.105 g/mol |
| Otros nombres |
Representaciones
| Smiles | COC(C)(C)[C@H](O)COc1c2c(cc3oc(=O)ccc13)OCO2 |
| Inchi | InChI=1S/C16H18O7/c1-16(2,19-3)12(17)7-20-14-9-4-5-13(18)23-10(9)6-11-15(14)22-8-21-11/h4-6,12,17H,7-8H2,1-3H3/t12-/m1/s1 |
| Inchi Key | RGLFROJYUPHTDX-GFCCVEGCSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 1.69 |
| TPSA | 87.36 |
| HBD | 1 |
| HBA | 7 |
| Enlaces Rotables | 5 |
| Anillos aromáticos | 2 |
| Átomos pesados | 23 |
| Carbociclos Aromáticos | 1 |
| Heterociclos Aromáticos | 1 |
| Número de NO | 7 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9919 | Pterocaulon virgatum | No | High | Maes, D., Debenedetti, S., & De Kimpe, N. (2006). New coumarins from Pterocaulon virgatum (L.) DC. Biochemical Systematics and Ecology, 34(2), 165–169. https://doi.org/10.1016/j.bse.2005.09.001 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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