General Characteristics
2D structure
NatID 93
Common Name 5-Methoxy-6,7-methylene-dioxycoumarin
Molecular Formula C11H8O5
Chemical Class Coumarins and derivatives
Molecular Weight 220.037 g/mol
Other names 22357-13-7

 

Representations
Smiles COc1c2c(cc3oc(=O)ccc13)OCO2
Inchi InChI=1S/C11H8O5/c1-13-10-6-2-3-9(12)16-7(6)4-8-11(10)15-5-14-8/h2-4H,5H2,1H3
Inchi Key JMFRFNCBVYLQJY-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.53
TPSA 57.90
HBD 0
HBA 5
Rotatable Bonds 1
Aromatic Rings 2
Heavy Atoms 16
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9941 Pterocaulon polystachyum No High Vera, N., Bardón, A., Catalán, C. A. N., Gedris, T. E., & Herz, W. (2001). New Coumarins from Pterocaulon polystachyum. Planta Medica, 67(7), 674–677. https://doi.org/10.1055/s-2001-17365
10203 Pterocaulon virgatum No Low Debenedetti, S. L., Palacios, P. S., Nadinic, E. L., Coussio, J. D., De Kimpe, N., Boeykens, M., Feneau-Dupont, J., & Declercq, J.-P. (1994). 5-(3-Methyl-2-butenyloxy)-6,7-methylenedioxy-coumarin, a 5,6,7-Trioxygenated Coumarin from Pterocaulon virgatum. Journal of Natural Products, 57(11), 1539–1542. https://doi.org/10.1021/np50113a010

 

Bioassay ID NPASS ID Target Activity type Activity