NatID | 1457 |
Common Name | NatID_1457 |
Molecular Formula | C13H18ClNO |
Chemical Class | Organooxygen compounds > Carbonyl compounds |
Molecular Weight | 239.108 g/mol |
Other names | 34911-55-2 |
Smiles | CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 |
Inchi | InChI=1S/C13H18ClNO/c1-9(15-13(2,3)4)12(16)10-6-5-7-11(14)8-10/h5-9,15H,1-4H3 |
Inchi Key | SNPPWIUOZRMYNY-UHFFFAOYSA-N |
3D Structure |
clogP | 3.30 |
TPSA | 29.10 |
HBD | 1 |
HBA | 2 |
Rotatable Bonds | 3 |
Aromatic Rings | 1 |
Heavy Atoms | 16 |
Aromatic Carbocycles | 1 |
Aromatic Heterocycles | 0 |
Number of NO | 2 |
EID | Source | Semisynthetic? | Confidence level | References |
---|---|---|---|---|
10093 | 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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