General Characteristics
2D structure
NatID 1614
Common Name NatID_1614
Molecular Formula C20H24N2O2
Chemical Class Strychnos alkaloids
Molecular Weight 324.184 g/mol
Other names 6711-69-9

 

Representations
Smiles CC[C@H]1[C@@H]2CCN3CC[C@@]4(C(=C2C(=O)OC)Nc2ccccc24)[C@@H]13
Inchi InChI=1S/C20H24N2O2/c1-3-12-13-8-10-22-11-9-20(18(12)22)14-6-4-5-7-15(14)21-17(20)16(13)19(23)24-2/h4-7,12-13,18,21H,3,8-11H2,1-2H3/t12-,13-,18+,20+/m0/s1
Inchi Key RLAKWLFUMAABBE-STJTYLQHSA-N
3D Structure

 

Calculated Properties
clogP 2.91
TPSA 41.57
HBD 1
HBA 4
Rotatable Bonds 2
Aromatic Rings 1
Heavy Atoms 24
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
10312 Tabernaemontana divaricata No Low Cai, Y.-S., Sarotti, A. M., Zhou, T.-L., Huang, R., Qiu, G., Tian, C., Miao, Z.-H., Mándi, A., Kurtán, T., Cao, S., & Yang, S.-P. (2018). Flabellipparicine, a Flabelliformide-Apparicine-Type Bisindole Alkaloid from Tabernaemontana divaricata. Journal of Natural Products, 81(9), 1976–1983. https://doi.org/10.1021/acs.jnatprod.8b00191

 

Bioassay ID NPASS ID Target Activity type Activity