General Characteristics
2D structure
NatID 624
Common Name reticulin
Molecular Formula C19H23NO4
Chemical Class Isoquinolines and derivatives > Benzylisoquinolines
Molecular Weight 329.163 g/mol
Other names 485-19-8

 

Representations
Smiles COc1ccc(C[C@H]2c3cc(O)c(OC)cc3CCN2C)cc1O
Inchi InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1
Inchi Key BHLYRWXGMIUIHG-HNNXBMFYSA-N
3D Structure

 

Calculated Properties
clogP 2.89
TPSA 62.16
HBD 2
HBA 5
Rotatable Bonds 4
Aromatic Rings 2
Heavy Atoms 24
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9721 Annona emarginata No Very High 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