General Characteristics
2D structure
NatID 164
Common Name Scopoletin
Molecular Formula C10H8O4
Chemical Class Coumarins and derivatives > Hydroxycoumarins
Molecular Weight 192.042 g/mol
Other names scopoletin 92-61-5

 

Representations
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
3D Structure

 

Calculated Properties
clogP 1.51
TPSA 59.67
HBD 1
HBA 4
Rotatable Bonds 1
Aromatic Rings 2
Heavy Atoms 14
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
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