General Characteristics
2D structure
NatID 1457
Common Name NatID_1457
Molecular Formula C13H18ClNO
Chemical Class Organooxygen compounds > Carbonyl compounds
Molecular Weight 239.108 g/mol
Other names 34911-55-2

 

Representations
Smiles CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
Inchi InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3
Inchi Key SNPPWIUOZRMYNY-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.30
TPSA 29.10
HBD 1
HBA 2
Rotatable Bonds 3
Aromatic Rings 1
Heavy Atoms 16
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
10093 Aristotelia chilensis No Low Arias, H. R., Ortells, M. O., Feuerbach, D., Burgos, V., & Paz, C. (2019). Alkaloids Purified from Aristotelia chilensis Inhibit the Human α3β4 Nicotinic Acetylcholine Receptor with Higher Potencies Compared with the Human α4β2 and α7 Subtypes. Journal of Natural Products, 82(7), 1953–1960. https://doi.org/10.1021/acs.jnatprod.9b00314

 

Bioassay ID NPASS ID Target Activity type Activity