General Characteristics
2D structure
NatID 1459
Common Name NatID_1459
Molecular Formula C20H24N2O
Chemical Class Indoles and derivatives > Pyrroloindoles
Molecular Weight 308.189 g/mol
Other names 66833-17-8

 

Representations
Smiles CC1(C)C2CC3C4CC5(Nc6ccccc6C5N41)C3(C)CC2=O
Inchi InChI=1S/C20H24N2O/c1-18(2)13-8-12-15-9-20(19(12,3)10-16(13)23)17(22(15)18)11-6-4-5-7-14(11)21-20/h4-7,12-13,15,17,21H,8-10H2,1-3H3
Inchi Key PWDJTEKEZQUXQT-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 3.37
TPSA 32.34
HBD 1
HBA 3
Rotatable Bonds 0
Aromatic Rings 1
Heavy Atoms 23
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
10095 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