General Characteristics
2D structure
NatID 82
Common Name 5-(3-Methyl-2-butenyloxy-6,7-methylenedioxycomarin)
Molecular Formula C15H14O5
Chemical Class Coumarins and derivatives
Molecular Weight 274.084 g/mol
Other names 160177-41-3

 

Representations
Smiles CC(C)=CCOc1c2c(cc3oc(=O)ccc13)OCO2
Inchi InChI=1S/C15H14O5/c1-9(2)5-6-17-14-10-3-4-13(16)20-11(10)7-12-15(14)19-8-18-12/h3-5,7H,6,8H2,1-2H3
Inchi Key LVDCFTVFEPEBSA-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.87
TPSA 57.90
HBD 0
HBA 5
Rotatable Bonds 3
Aromatic Rings 2
Heavy Atoms 20
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9900 Pterocaulon virgatum No Unknown 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 Garro Hugo, A., Manzur Jimena, M., Ciuffo Gladys, M., Tonn Carlos, E., & Pungitore Carlos, R. (2014). Inhibition of reverse transcriptase and Taq DNA polymerase by compounds possessing the coumarin framework. Bioorganic & Medicinal Chemistry Letters, 24(3), 760–764. https://doi.org/10.1016/j.bmcl.2013.12.104
9936 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

 

Bioassay ID NPASS ID Target Activity type Activity