General Characteristics
2D structure
NatID 97
Common Name 3’-Deoxyobtusinin
Molecular Formula C15H18O5
Chemical Class Coumarins and derivatives
Molecular Weight 278.115 g/mol
Other names

 

Representations
Smiles COc1cc2ccc(=O)oc2cc1OCC(O)C(C)C
Inchi InChI=1S/C15H18O5/c1-9(2)11(16)8-19-14-7-12-10(6-13(14)18-3)4-5-15(17)20-12/h4-7,9,11,16H,8H2,1-3H3
Inchi Key MHDDNUKGRURNBF-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.20
TPSA 68.90
HBD 1
HBA 5
Rotatable Bonds 5
Aromatic Rings 2
Heavy Atoms 20
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9938 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