General Characteristics
2D structure
NatID 91
Common Name Obtusinin
Molecular Formula C15H18O6
Chemical Class Coumarins and derivatives
Molecular Weight 294.110 g/mol
Other names

 

Representations
Smiles COc1cc2ccc(=O)oc2cc1OC[C@H](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/t13-/m0/s1
Inchi Key WXTWDABXJFQNRI-ZDUSSCGKSA-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
9948 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