Quinine N-Oxide

Details

Top
Internal ID 69fdb52d-ad85-4906-955a-f39821bc0816
Taxonomy Alkaloids and derivatives > Cinchona alkaloids
IUPAC Name (R)-[(1R,2S,4S,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILES (Canonical) COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CC[N+]3(CC4C=C)[O-])O
SMILES (Isomeric) COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CC[N@+]3(C[C@@H]4C=C)[O-])O
InChI InChI=1S/C20H24N2O3/c1-3-13-12-22(24)9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(25-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+,22+/m0/s1
InChI Key WVDIZKMXQMCCAA-CURGQOQWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C20H24N2O3
Molecular Weight 340.40 g/mol
Exact Mass 340.17869263 g/mol
Topological Polar Surface Area (TPSA) 60.40 Ų
XlogP 2.90

Synonyms

Top
109906-48-1
Quinine 1-Oxide
quinine-N-oxide
DTXSID201317052

2D Structure

Top
2D Structure of Quinine N-Oxide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1951 P21397 Monoamine oxidase A 97.86% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.65% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.44% 91.11%
CHEMBL2243 O00519 Anandamide amidohydrolase 95.38% 97.53%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.22% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.43% 96.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 91.00% 99.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.57% 95.89%
CHEMBL1907 P15144 Aminopeptidase N 90.47% 93.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.39% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.59% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.94% 86.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.12% 91.03%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.97% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.71% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.39% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.74% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.24% 89.00%
CHEMBL2535 P11166 Glucose transporter 85.68% 98.75%
CHEMBL226 P30542 Adenosine A1 receptor 85.18% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.71% 94.45%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 84.38% 100.00%
CHEMBL2581 P07339 Cathepsin D 82.70% 98.95%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.55% 94.97%
CHEMBL3401 O75469 Pregnane X receptor 81.49% 94.73%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.38% 93.99%
CHEMBL5747 Q92793 CREB-binding protein 80.90% 95.12%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.70% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.41% 85.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.17% 95.83%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

Top
PubChem 71751940
LOTUS LTS0048300
wikiData Q104386015