General Characteristics
| NatID | 1456 |
| Common Name | NatID_1456 |
| Molecular Formula | C20H24N2 |
| Chemical Class | Quinolines and derivatives |
| Molecular Weight | 292.194 g/mol |
| Other names | 151677-05-3 |
Representations
| Smiles | CC1=CC[C@H]2C[C@@H]1[C@@H](c1ccnc3ccccc13)NC2(C)C |
| Inchi | InChI=1S/C20H24N2/c1-13-8-9-14-12-17(13)19(22-20(14,2)3)16-10-11-21-18-7-5-4-6-15(16)18/h4-8,10-11,14,17,19,22H,9,12H2,1-3H3/t14-,17-,19+/m0/s1 |
| Inchi Key | HQDLJJQZMYAAPU-UCLAIMLFSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.63 |
| TPSA | 24.92 |
| HBD | 1 |
| HBA | 2 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 2 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10092 | Aristotelia chilensis | No | Low | Arias, H. R., Ortells, M. O., Feuerbach, D., Burgos, V., & Paz, C. (2019). Alkaloids Purified from Aristotelia chilensis Inhibit the Human α3β4 Nicotinic Acetylcholine Receptor with Higher Potencies Compared with the Human α4β2 and α7 Subtypes. Journal of Natural Products, 82(7), 1953–1960. https://doi.org/10.1021/acs.jnatprod.9b00314 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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