General Characteristics
2D structure
NatID 1483
Common Name NatID_1483
Molecular Formula C14H14ClN3O2S
Chemical Class Thioethers > Aryl thioethers
Molecular Weight 323.050 g/mol
Other names 50892-23-4

 

Representations
Smiles Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
Inchi InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
Inchi Key SZRPDCCEHVWOJX-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.67
TPSA 75.11
HBD 2
HBA 5
Rotatable Bonds 5
Aromatic Rings 2
Heavy Atoms 21
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10122 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