General Characteristics
| 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 |
|---|---|---|---|---|
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