General Characteristics
| NatID | 1458 |
| Common Name | NatID_1458 |
| Molecular Formula | C20H26N2 |
| Chemical Class | Quinolines and derivatives > Pyrroloquinolines |
| Molecular Weight | 294.210 g/mol |
| Other names | 57103-59-0 |
Representations
| Smiles | CC1(C)N[C@@H]2Cc3c([nH]c4ccccc34)[C@]3(C)CC[C@H]1C[C@H]23 |
| Inchi | InChI=1S/C20H26N2/c1-19(2)12-8-9-20(3)15(10-12)17(22-19)11-14-13-6-4-5-7-16(13)21-18(14)20/h4-7,12,15,17,21-22H,8-11H2,1-3H3/t12-,15+,17+,20+/m0/s1 |
| Inchi Key | QYBCOSRUKXCALD-GHHTXBMSSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.15 |
| TPSA | 27.82 |
| HBD | 2 |
| HBA | 1 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 2 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 1 |
| Number of NO | 2 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10094 | 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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