General Characteristics
2D structure
NatID 581
Common Name NatID_581
Molecular Formula C16H20O7
Chemical Class Coumarins and derivatives
Molecular Weight 324.121 g/mol
Other names

 

Representations
Smiles COc1cc2ccc(=O)oc2c(OC)c1OCC(O)C(C)(C)O
Inchi InChI=1S/C16H20O7/c1-16(2,19)11(17)8-22-14-10(20-3)7-9-5-6-12(18)23-13(9)15(14)21-4/h5-7,11,17,19H,8H2,1-4H3
Inchi Key UZRFRVJHGXPUNK-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.32
TPSA 98.36
HBD 2
HBA 7
Rotatable Bonds 6
Aromatic Rings 2
Heavy Atoms 23
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
9901 Pterocaulon virgatum No Unknown 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

 

Bioassay ID NPASS ID Target Activity type Activity