General Characteristics
2D structure
NatID 1458
Common Name NatID_1458
Molecular Formula C20H26N2
Chemical Class Quinolines and derivatives > Pyrroloquinolines
Molecular Weight 294.210 g/mol
Other names 57103-59-0

 

Representations
Smiles CC1(C)N[C@@H]2Cc3c([nH]c4ccccc34)[C@]3(C)CC[C@H]1C[C@H]23
Inchi InChI=1S/C20H26N2/c1-19(2)12-8-9-20(3)15(10-12)17(22-19)11-14-13-6-4-5-7-16(13)21-18(14)20/h4-7,12,15,17,21-22H,8-11H2,1-3H3/t12-,15+,17+,20+/m0/s1
Inchi Key QYBCOSRUKXCALD-GHHTXBMSSA-N
3D Structure

 

Calculated Properties
clogP 4.15
TPSA 27.82
HBD 2
HBA 1
Rotatable Bonds 0
Aromatic Rings 2
Heavy Atoms 22
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
10094 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