General Characteristics
2D structure
NatID 1485
Common Name NatID_1485
Molecular Formula C17H17NO2
Chemical Class Aporphines
Molecular Weight 267.126 g/mol
Other names 6871-21-2

 

Representations
Smiles COc1c(O)cc2c3c1-c1ccccc1C[C@H]3NCC2
Inchi InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1
Inchi Key NBDNEUOVIJYCGZ-CYBMUJFWSA-N
3D Structure

 

Calculated Properties
clogP 2.81
TPSA 41.49
HBD 2
HBA 3
Rotatable Bonds 1
Aromatic Rings 2
Heavy Atoms 20
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
10125 Annona emarginata No Low Nieto, M. (1986). Alkaloids from Rollinia emarginata. Journal of Natural Products, 49(4), 717–717. https://doi.org/10.1021/np50046a037

 

Bioassay ID NPASS ID Target Activity type Activity