Peroxysimulenoline
| Internal ID | 6df25d2a-35d0-4b7f-b9fb-a67e20067df4 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Pyranoquinolines |
| IUPAC Name | 2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one |
| SMILES (Canonical) | CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)CC=CC(C)(C)OO |
| SMILES (Isomeric) | CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C/C=C/C(C)(C)OO |
| InChI | InChI=1S/C20H23NO4/c1-19(2,25-23)11-7-12-20(3)13-10-15-17(24-20)14-8-5-6-9-16(14)21(4)18(15)22/h5-11,13,23H,12H2,1-4H3/b11-7+ |
| InChI Key | SAIWHEDPKCDURN-YRNVUSSQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H23NO4 |
| Molecular Weight | 341.40 g/mol |
| Exact Mass | 341.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 59.00 Ų |
| XlogP | 2.50 |
| CHEBI:188244 |
| 2-[(E)-4-hydroperoxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.75% | 89.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.89% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.11% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.08% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.80% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.48% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.06% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.56% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.16% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.98% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.59% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.02% | 98.59% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.29% | 85.94% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.12% | 80.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.64% | 99.23% |
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.
To see more specific details click the taxa you are interested in.
| Zanthoxylum simulans |
| PubChem | 101936038 |
| LOTUS | LTS0113101 |
| wikiData | Q105248894 |