Características Generales
| NatID | 164 |
| Nombre Común | Scopoletin |
| Fórmula Molecular | C10H8O4 |
| Tipo Químico | Coumarins and derivatives > Hydroxycoumarins |
| Peso Molecular | 192.042 g/mol |
| Otros nombres | scopoletin 92-61-5 |
Representaciones
| Smiles | COc1cc2ccc(=O)oc2cc1O |
| Inchi | InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 |
| Inchi Key | RODXRVNMMDRFIK-UHFFFAOYSA-N |
| Estructura 3D |
Propiedades calculadas
| clogP | 1.51 |
| TPSA | 59.67 |
| HBD | 1 |
| HBA | 4 |
| Enlaces Rotables | 1 |
| Anillos aromáticos | 2 |
| Átomos pesados | 14 |
| Carbociclos Aromáticos | 1 |
| Heterociclos Aromáticos | 1 |
| Número de NO | 4 |
Experimentos
| EID | Fuente | Semisintético? | Confidence level | Referencias |
|---|---|---|---|---|
| 9983 | Artemisia douglasiana | No | High | Rodriguez, G., Pestchanker, L. J., Pestchanker, M. J., & Giordano, O. S. (1990). Guaianolides and other constituents from Artemisia douglasiana. Phytochemistry, 29(9), 3028–3029. https://doi.org/10.1016/0031-9422(90)87129-i |
| 10016 | Acanthostyles buniifolius | No | High | Muschietti, L., Gorzalczany, S., Ferraro, G., Acevedo, C., & Martino, V. (2001). Phenolic Compounds with Anti-Inflammatory Activity fromEupatorium buniifolium. Planta Medica, 67(08), 743–744. https://doi.org/10.1055/s-2001-18355 |
| 10070 | Lessingianthus mollissimus | No | Unknown | Catalán, C. A. N., de Iglesias, D. I. A., Kavka, J., Sosa, V. E., & Herz, W. (1986). Sesquiterpene Lactones and Other Constituents of Vernonia mollissima and Vernonia squamulosa. Journal of Natural Products, 49(2), 351–353. https://doi.org/10.1021/np50044a031 |
| 10103 | Ophryosporus piquerioides | No | Low | Sigstad, E., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1992). Sesquiterpene Lactones, Chromans, and Other Constituents of Ophryosporus piquerioides. Journal of Natural Products, 55(8), 1155–1156. https://doi.org/10.1021/np50086a022 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
| Loading... | ||||