General Characteristics
2D structure
NatID 1482
Common Name NatID_1482
Molecular Formula C21H18F3NO3S2
Chemical Class Benzene and substituted derivatives > Phenoxyacetic acid derivatives
Molecular Weight 453.068 g/mol
Other names 317318-70-0

 

Representations
Smiles Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
Inchi InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)
Inchi Key YDBLKRPLXZNVNB-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 6.20
TPSA 59.42
HBD 1
HBA 5
Rotatable Bonds 7
Aromatic Rings 3
Heavy Atoms 30
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
10121 Hubera cerasoides No Low Bermejo, A., Collado, A., Barrachina, I., Marqués, P., El Aouad, N., Franck, X., Garibotto, F., Dacquet, C., Caignard, D. H., Suvire, F. D., Enriz, R. D., Piqueras, L., Figadère, B., Sanz, M.-J., Cabedo, N., & Cortes, D. (2019). Polycerasoidol, a Natural Prenylated Benzopyran with a Dual PPARα/PPARγ Agonist Activity and Anti-inflammatory Effect. Journal of Natural Products, 82(7), 1802–1812. https://doi.org/10.1021/acs.jnatprod.9b00003

 

Bioassay ID NPASS ID Target Activity type Activity