General Characteristics
2D structure
NatID 1613
Common Name NatID_1613
Molecular Formula C18H20N2
Chemical Class Vallesaman alkaloids
Molecular Weight 264.163 g/mol
Other names 3463-93-2

 

Representations
Smiles C=C1c2[nH]c3ccccc3c2C[N@]2CC[C@@H]1/C(=C\C)C2
Inchi InChI=1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/b13-3-/t14-/m0/s1
Inchi Key LCVACABZTLIWCE-SUSILRQXSA-N
3D Structure

 

Calculated Properties
clogP 3.96
TPSA 19.03
HBD 1
HBA 1
Rotatable Bonds 0
Aromatic Rings 2
Heavy Atoms 20
Aromatic Carbocycles 1
Aromatic Heterocycles 1
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
10311 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