General Characteristics
2D structure
NatID 1470
Common Name NatID_1470
Molecular Formula C18H19N3O3S
Chemical Class Phenol ethers
Molecular Weight 357.115 g/mol
Other names 122320-73-4

 

Representations
Smiles CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
Inchi InChI=1S/C18H19N3O3S/c1-21(16-4-2-3-9-19-16)10-11-24-14-7-5-13(6-8-14)12-15-17(22)20-18(23)25-15/h2-9,15H,10-12H2,1H3,(H,20,22,23)
Inchi Key YASAKCUCGLMORW-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.49
TPSA 71.53
HBD 1
HBA 6
Rotatable Bonds 7
Aromatic Rings 2
Heavy Atoms 25
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10109 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