Quinine
PubChem CID: 3034034
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| Compound Synonyms | Quinine, 130-95-0, Chinin, Chinine, (-)-Quinine, 6'-Methoxycinchonidine, (8S,9R)-Quinine, Quinine anhydrous, (R)-(-)-quinine, chininum, quinina, Qualaquin, Quinine, Anhydrous, 6-Methoxycinchonine, Rezquin, Chininum purum, Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-, quinine bisulphate, (8S,9R)-6'-Methoxycinchonan-9-ol, quinine sulfate, CHEBI:15854, (8-alpha,9R)-6'-Methoxycinchonan-9-ol, UNII-A7V27PHC7A, A7V27PHC7A, MFCD00198096, Aflukin, NSC 192949, CCRIS 5755, Coco-Quinine, (R)-(-)-Quinine, 6-methoxycinchonidine, DTXSID0044280, HSDB 2501, Quinoline alkaloid, EINECS 205-003-2, NSC-192949, Quinine sulphate, (R)-(6-methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methanol, WR297608, (9R)-6'-methoxy-8alpha-cinchonan-9-ol, (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol, (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol, Cinchonan-9-ol, 6'-methoxy-, 6'-Methoxycinchonan-9-ol, DTXCID60819897, EC 205-003-2, GNF-Pf-506, NSC192949, 2-Quinuclidinemethanol, alpha-(6-methoxy-4-quinolyl)-5-vinyl-, NSC 5362, QUININE (MART.), QUININE [MART.], Quinine, tannate, (R)-(6-Methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol, Chinin [German], Cinchonan-9-ol, 6'-methoxy-, (8-alpha,9R)-, 72402-53-0, Quinineanhydrous, Kinder Quinina, (R)-[(2S,4S,5R)-1-Aza-5-vinylbicyclo[2.2.2]-oct-2-yl](6-methoxyquinolin-4-yl)methanol, CAS-130-95-0, 6'-Methoxycinchonine, NSC667852, Quinine [BAN:NF], CHEMBL170, Quinine tannate [USP], UNII-26MX5YAL2R, Quinsan, Cinchonan-9-ol, 6'-methoxy-, (8a,9R)-, (-)quinine, NCGC00166281-01, QI9, EINECS 215-805-4, Quinine (Standard), NSC5362, Dentojel (*Bisulfate heptathydrate*), Biquinate (*Bisulfate heptathydrate*), Quinine, 90%, (3alpha,8alpha,9R)-6'-methoxycinchonan-9-ol, Quine (*2:1 Sulfate salt*, dihydrate), QUININE [VANDF], QUININE [HSDB], (8.alpha.,9R)-6'-Methoxycinchonan-9-ol, Quinamm (*2:1 Sulfate salt*), dihydrate, Quinsan (*2:1 Sulfate salt*), dihydrate, QUININE [MI], QUININE [WHO-DD], Epitope ID:131786, SCHEMBL27031, CHININUM PURUM [HPUS], GTPL2510, HY-D0143R, alpha-(6-Methoxy-4-quinoyl)-5-vinyl-2-quinclidinemethanol, Cinchonan-9-ol, 6'-methoxy-, (8.alpha.,9R)-, sulfate, HMS2089E05, STR03990, Tox21_112389, BDBM50367247, s4495, AKOS017343662, Tox21_112389_1, DB00468, FM27379, NCGC00166281-06, NCGC00274071-01, (8?,9R)-6'-Methoxycinchonan-9-ol, Quinine, NS00002397, EN300-258513, O12066, AB00375052-11, AB00375052-12, AB00375052_13, Q189522, Quinine, certified reference material, TraceCERT(R), BRD-K07940445-003-01-2, Q27166273, Z2235811384, (R)-(6-methoxy-4-quinolyl)-[(2S,4S,5R)-5-vinylquinuclidin-2-yl]methanol, (R)-(6-methoxyquinolin-4-yl)((2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol, (1R)-(6-methoxyquinolin-4-yl)((2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol, (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxy-4-quinolinyl)methanol, (R)-[(2S,4S,5R)-1-Aza-5-vinylbicyclo[2.2.2]oct-2-yl](6-methoxyquinolin-4-yl)methanol, Quinine, suitable for fluorescence, anhydrous, >=98.0% (dried material, NT), (R)-[(1S,2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol, (R)-[(4S,5R,7S)-5-ethenyl-1-azabicyclo[2.2.2]octan-7-yl]-(6-methoxyquinolin-4-yl)methanol, 205-003-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC2CC1CC2CCC1CC2 |
| Deep Smiles | C=C[C@H]CNCC[C@H]6C[C@H]6[C@@H]cccncc6ccOC))cc6))))))))))O |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Cinchona alkaloids |
| Description | It is used in tonics and bitter drinks Quinine is a natural white crystalline alkaloid having antipyretic, antimalarial, analgesic, anti-inflammatory properties and a bitter taste. It is a stereoisomer of quinidine which, unlike quinine, is an anti-arrhythmic. Though it has been synthesized in the lab, the bark of the cinchona tree is the only known natural source of quinine. Quinine was the first effective treatment for malaria caused by Plasmodium falciparum, appearing in therapeutics in the 17th century. It remained the antimalarial drug of choice until the 1940s, when other drugs replaced it. |
| Scaffold Graph Node Level | C1CCC2C(CC3CC4CCN3CC4)CCNC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P08684, P11712, P33261, P05181, P10635, P20815, P04798, P24462, P05177, P10632, O76082, P08183, Q9H015, O15245, P46721, O15244, O15554, P02768, Q9NY46, P10633, P10634, P12938, Q64680, n.a., Q92887, P05227, Q63089, O08966, Q9R0W2, O70577, O35913, P46720, O94956, Q9NPD5, Q9Y6L6, Q9NUW8, O95342, O15438, O15439, Q9NPC2, O14649, P0DTD1 |
| Iupac Name | (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol |
| Prediction Hob | 1.0 |
| Class | Cinchona alkaloids |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Target Id | NPT110, NPT668, NPT613, NPT1540, NPT713 |
| Xlogp | 2.9 |
| Superclass | Alkaloids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24N2O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(CC3CC4CCN3CC4)ccnc2c1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LOUPRKONTZGTKE-WZBLMQSHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.45 |
| Logs | -3.08 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 2.519 |
| Synonyms | (-)-Quinine, (8-alpha,9R)-6'-Methoxycinchonan-9-ol, (8S,9R)-6'-Methoxycinchonan-9-ol, (8S,9R)-Quinine, (R)-(-)-quinine, (R)-(-)-Quinine, 6-methoxycinchonidine, (R)-(6-Methoxyquinolin-4-yl)((2S,4S,8R)-8-vinylquinuclidin-2-yl)methanol, &alpha, -(6-Methoxy-4-quinoyl)-5-vinyl-2-quinclidinemethanol, 6-Methoxy-quinolin, 6-Methoxycinchonine, 6'-Methoxycinchonan-9-ol, 9CI, 6'-Methoxycinchonidine, 6'-Methoxycinchonine, Chinin, Chinine, Chininum, Cinchonan-9-ol, 6'-methoxy-, Cinchonan-9-ol, 6'-methoxy-, (8&alpha, ,9R)-, Cinchonan-9-ol, 6'-methoxy-, (8a,9R)-, Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-, Quinina, Quinine sulfate, Quinine sulphate, Quinine, anhydrous, Quinineanhydrous, Quinoline alkaloid, (R)-(-)-Quinine, Myoquin, Surquina, Biquinate, Quinimax, Quinine bisulfate, Quinoctal, Quinson, Quinsul, Bisulfate, quinine, Hydrochloride, quinine, Legatrim, Quinamm, Quinbisan, Quinbisul, Quinine lafran, Quinine-odan, Sulfate, quinine, Sulphate, quinine, Quindan, Quinine hydrochloride, Strema, Aventis brand OF quinine bisulfate, Fawns and mcallan brand OF quinine sulfate, Foy brand OF quinine sulfate, Plough brand OF quinine sulfate, Fawns and mcallan brand OF quinine bisulfate, Hoechst brand OF quinine sulfate, Lafran brand OF quinine hydrochloride, Alphapharm brand OF quinine sulfate, Innotech brand OF quinine hydrochloride, Odan brand OF quinine sulfate, Prosana brand OF quinine bisulfate, quinine |
| Substituent Name | Cinchonan-skeleton, Hydroxyquinoline, Quinoline, Quinuclidine, Anisole, Aralkylamine, Alkyl aryl ether, Benzenoid, Pyridine, Piperidine, Heteroaromatic compound, Tertiary aliphatic amine, Tertiary amine, Secondary alcohol, 1,2-aminoalcohol, Azacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Aromatic alcohol, Organooxygen compound, Organonitrogen compound, Amine, Alcohol, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | C=CC, CN(C)C, CO, cOC, cnc |
| Compound Name | Quinine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.184 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.710162133333334 |
| 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 |
| Smiles | COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cinchona alkaloids |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Acalypha Indica (Plant) Rel Props:Reference:ISBN:9788190595216 - 2. Outgoing r'ship
FOUND_INto/from Cedrus Libani (Plant) Rel Props:Reference:ISBN:9789327275590 - 3. Outgoing r'ship
FOUND_INto/from Ceriops Tagal (Plant) Rel Props:Reference:ISBN:9780387706375 - 4. Outgoing r'ship
FOUND_INto/from Cinchona Calisaya (Plant) Rel Props:Reference:ISBN:9788185042084 - 5. Outgoing r'ship
FOUND_INto/from Cinchona Hybrida (Plant) Rel Props:Reference:ISBN:9788172362089 - 6. Outgoing r'ship
FOUND_INto/from Cinchona Ledgeriana (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cinchona Officinalis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 8. Outgoing r'ship
FOUND_INto/from Cinchona Pubescens (Plant) Rel Props:Reference:ISBN:9788172360481 - 9. Outgoing r'ship
FOUND_INto/from Cinchona Robusta (Plant) Rel Props:Reference:ISBN:9788172361266 - 10. Outgoing r'ship
FOUND_INto/from Cola Nitida (Plant) Rel Props:Reference:ISBN:9788172362133 - 11. Outgoing r'ship
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FOUND_INto/from Dichroa Febrifuga (Plant) Rel Props:Reference:ISBN:9780387706375 - 13. Outgoing r'ship
FOUND_INto/from Mikania Cordata (Plant) Rel Props:Reference:ISBN:9788185042145 - 14. Outgoing r'ship
FOUND_INto/from Populus Alba (Plant) Rel Props:Reference:ISBN:9780387706375 - 15. Outgoing r'ship
FOUND_INto/from Sapindus Mukorossi (Plant) Rel Props:Reference:ISBN:9770972795006 - 16. Outgoing r'ship
FOUND_INto/from Senna Occidentalis (Plant) Rel Props:Reference:ISBN:9780387706375