General Characteristics
2D structure
NatID 1456
Common Name NatID_1456
Molecular Formula C20H24N2
Chemical Class Quinolines and derivatives
Molecular Weight 292.194 g/mol
Other names 151677-05-3

 

Representations
Smiles CC1=CC[C@H]2C[C@@H]1[C@@H](c1ccnc3ccccc13)NC2(C)C
Inchi InChI=1S/C20H24N2/c1-13-8-9-14-12-17(13)19(22-20(14,2)3)16-10-11-21-18-7-5-4-6-15(16)18/h4-8,10-11,14,17,19,22H,9,12H2,1-3H3/t14-,17-,19+/m0/s1
Inchi Key HQDLJJQZMYAAPU-UCLAIMLFSA-N
3D Structure

 

Calculated Properties
clogP 4.63
TPSA 24.92
HBD 1
HBA 2
Rotatable Bonds 1
Aromatic Rings 2
Heavy Atoms 22
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
10092 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