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
Is eRo5 No
Aromatic Rings 2
Heavy Atoms 20
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 5
Is bRo5 No

 

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