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