Características Generales
| NatID | 84 |
| Nombre Común | 5-(2-Hydroxy-3-methyl-3-butenyloxy)-6,7-methylenedioxycoumarin |
| Fórmula Molecular | C15H14O6 |
| Tipo Químico | Coumarins and derivatives |
| Peso Molecular | 290.079 g/mol |
| Otros nombres |
Representaciones
| Smiles | C=C(C)[C@H](O)COc1c2c(cc3oc(=O)ccc13)OCO2 |
| Inchi | InChI=1S/C15H14O6/c1-8(2)10(16)6-18-14-9-3-4-13(17)21-11(9)5-12-15(14)20-7-19-12/h3-5,10,16H,1,6-7H2,2H3/t10-/m1/s1 |
| Inchi Key | FJVPYCJTQJMIOU-SNVBAGLBSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 1.84 |
| TPSA | 78.13 |
| HBD | 1 |
| HBA | 6 |
| Enlaces Rotables | 4 |
| Anillos aromáticos | 2 |
| Átomos pesados | 21 |
| Carbociclos Aromáticos | 1 |
| Heterociclos Aromáticos | 1 |
| Número de NO | 6 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9920 | 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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