Quinine
AlkaPlorer ID: AK000046
Synonym: None
IUPAC Name: (R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
Structure
SMILES: C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)C1=CC=NC2=C1C=C(OC)C=C2
InChI: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19-,20+/m0/s1
InChIKey: LOUPRKONTZGTKE-VOMFEXJBSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Cinchona calisaya | Cinchona | Rubiaceae | Gentianales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 324.4240000000001
TPSA？: 45.59
MolLogP？: 3.1732000000000014
Number of H-Donors: 1
Number of H-Acceptors: 4
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Geminin | Potency | 1000.0 | nM | None |
| Homo sapiens | Parathyroid hormone receptor | Potency | 125892.5 | nM | None |
| Homo sapiens | Thyroid hormone receptor beta-1 | Potency | 63.1 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 8199.5 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 25929.0 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 75.7 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 84.9 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 92.8 | nM | None |
| Plasmodium falciparum | Plasmodium falciparum | Potency | 131.2 | nM | None |
| Rattus norvegicus | Peripheral myelin protein 22 | Potency | 36125.4 | nM | None |
| None | Unchecked | Potency | 446.7 | nM | None |
| None | Unchecked | Potency | 562.3 | nM | None |