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