General Characteristics
| NatID | 1459 |
| Common Name | NatID_1459 |
| Molecular Formula | C20H24N2O |
| Chemical Class | Indoles and derivatives > Pyrroloindoles |
| Molecular Weight | 308.189 g/mol |
| Other names | 66833-17-8 |
Representations
| Smiles | CC1(C)C2CC3C4CC5(Nc6ccccc6C5N41)C3(C)CC2=O |
| Inchi | InChI=1S/C20H24N2O/c1-18(2)13-8-12-15-9-20(19(12,3)10-16(13)23)17(22(15)18)11-6-4-5-7-14(11)21-20/h4-7,12-13,15,17,21H,8-10H2,1-3H3 |
| Inchi Key | PWDJTEKEZQUXQT-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.37 |
| TPSA | 32.34 |
| HBD | 1 |
| HBA | 3 |
| Rotatable Bonds | 0 |
| Aromatic Rings | 1 |
| Heavy Atoms | 23 |
| Aromatic Carbocycles | 1 |
| Aromatic Heterocycles | 0 |
| Number of NO | 3 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10095 | 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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