General Characteristics
2D structure
NatID 476
Common Name Virgatenol
Molecular Formula C14H14O5
Chemical Class Coumarins and derivatives
Molecular Weight 262.084 g/mol
Other names

 

Representations
Smiles C=C[C@@H](O)COc1cc2oc(=O)ccc2cc1OC
Inchi InChI=1S/C14H14O5/c1-3-10(15)8-18-13-7-11-9(6-12(13)17-2)4-5-14(16)19-11/h3-7,10,15H,1,8H2,2H3/t10-/m1/s1
Inchi Key POAUMRFTPSMADR-SNVBAGLBSA-N
3D Structure

 

Calculated Properties
clogP 1.73
TPSA 68.90
HBD 1
HBA 5
Rotatable Bonds 5
Aromatic Rings 2
Heavy Atoms 19
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9951 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