General Characteristics
2D structure
NatID 96
Common Name Isovirgatenol
Molecular Formula C15H16O5
Chemical Class Coumarins and derivatives
Molecular Weight 276.100 g/mol
Other names

 

Representations
Smiles C=C(C)[C@@H](O)COc1cc2ccc(=O)oc2cc1OC
Inchi InChI=1S/C15H16O5/c1-9(2)11(16)8-19-14-6-10-4-5-15(17)20-12(10)7-13(14)18-3/h4-7,11,16H,1,8H2,2-3H3/t11-/m0/s1
Inchi Key PQNRUXWYSRNGIZ-NSHDSACASA-N
3D Structure

 

Calculated Properties
clogP 2.12
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
9946 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