General Characteristics
2D structure
NatID 1612
Common Name NatID_1612
Molecular Formula C29H37N3O2
Chemical Class Harmala alkaloids
Molecular Weight 459.289 g/mol
Other names 2632-30-6

 

Representations
Smiles CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21
Inchi InChI=1S/C29H37N3O2/c1-4-18-17-32-12-10-19-15-27(33-2)28(34-3)16-23(19)26(32)14-20(18)13-25-29-22(9-11-30-25)21-7-5-6-8-24(21)31-29/h5-8,15-16,18,20,25-26,30-31H,4,9-14,17H2,1-3H3/t18-,20-,25+,26-/m0/s1
Inchi Key AVJZNOIWPGXYKM-LXFCCGDJSA-N
3D Structure

 

Calculated Properties
clogP 5.41
TPSA 49.52
HBD 2
HBA 4
Rotatable Bonds 5
Aromatic Rings 3
Heavy Atoms 34
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10310 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