General Characteristics
2D structure
NatID 625
Common Name anonaine
Molecular Formula C17H15NO2
Chemical Class Aporphines
Molecular Weight 265.110 g/mol
Other names 1862-41-5

 

Representations
Smiles c1ccc2c(c1)C[C@H]1NCCc3cc4c(c-2c31)OCO4
Inchi InChI=1S/C17H15NO2/c1-2-4-12-10(3-1)7-13-15-11(5-6-18-13)8-14-17(16(12)15)20-9-19-14/h1-4,8,13,18H,5-7,9H2/t13-/m1/s1
Inchi Key VZTUKBKUWSHDFM-CYBMUJFWSA-N
3D Structure

 

Calculated Properties
clogP 2.83
TPSA 30.49
HBD 1
HBA 3
Rotatable Bonds 0
Aromatic Rings 2
Heavy Atoms 20
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
10124 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