General Characteristics
2D structure
NatID 691
Common Name NatID_691
Molecular Formula C15H18O6
Chemical Class Coumarins and derivatives
Molecular Weight 294.110 g/mol
Other names

 

Representations
Smiles COc1cc2ccc(=O)oc2cc1OCC(O)C(C)(C)O
Inchi InChI=1S/C15H18O6/c1-15(2,18)13(16)8-20-12-7-10-9(6-11(12)19-3)4-5-14(17)21-10/h4-7,13,16,18H,8H2,1-3H3
Inchi Key WXTWDABXJFQNRI-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.31
TPSA 89.13
HBD 2
HBA 6
Rotatable Bonds 5
Aromatic Rings 2
Heavy Atoms 21
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9902 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