7-Butyl-5,10-dihydroxy-8-methoxy-4,6,9-trioxo-1,4,6,9-tetrahydrobenzo[g]quinoline-2-carboxylic acid
| Internal ID | 9d6069fa-cc42-4c63-8e73-04e3d622ccaf |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines |
| IUPAC Name | 7-butyl-6,9-dihydroxy-8-methoxy-4,5,10-trioxo-1H-benzo[g]quinoline-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H17NO8/c1-3-4-5-7-14(22)11-12(17(25)18(7)28-2)16(24)13-10(15(11)23)9(21)6-8(20-13)19(26)27/h6,22,25H,3-5H2,1-2H3,(H,20,21)(H,26,27) |
| InChI Key | YINQZYSMNSCYLB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H17NO8 |
| Molecular Weight | 387.30 g/mol |
| Exact Mass | 387.09541650 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| DTXSID40724152 |
| 7-Butyl-5,10-dihydroxy-8-methoxy-4,6,9-trioxo-1,4,6,9-tetrahydrobenzo[g]quinoline-2-carboxylic acid |
| 7-Butyl-4,6,9-trihydroxy-8-methoxy-5,10-dioxo-5,10-dihydrobenzo[g]quinoline-2-carboxylic acid |
![2D Structure of 7-Butyl-5,10-dihydroxy-8-methoxy-4,6,9-trioxo-1,4,6,9-tetrahydrobenzo[g]quinoline-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7-butyl-510-dihydroxy-8-methoxy-469-trioxo-1469-tetrahydrobenzogquinoline-2-carboxylic-acid.jpg "2D Structure of 7-Butyl-5,10-dihydroxy-8-methoxy-4,6,9-trioxo-1,4,6,9-tetrahydrobenzo[g]quinoline-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7487 | 74.87% |
| Caco-2 | - | 0.6013 | 60.13% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6263 | 62.63% |
| OATP2B1 inhibitior | - | 0.7084 | 70.84% |
| OATP1B1 inhibitior | + | 0.8240 | 82.40% |
| OATP1B3 inhibitior | + | 0.9288 | 92.88% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8344 | 83.44% |
| P-glycoprotein inhibitior | - | 0.8526 | 85.26% |
| P-glycoprotein substrate | - | 0.7152 | 71.52% |
| CYP3A4 substrate | + | 0.5231 | 52.31% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8741 | 87.41% |
| CYP3A4 inhibition | - | 0.9058 | 90.58% |
| CYP2C9 inhibition | - | 0.8161 | 81.61% |
| CYP2C19 inhibition | - | 0.7540 | 75.40% |
| CYP2D6 inhibition | - | 0.8717 | 87.17% |
| CYP1A2 inhibition | + | 0.6775 | 67.75% |
| CYP2C8 inhibition | + | 0.6011 | 60.11% |
| CYP inhibitory promiscuity | - | 0.7492 | 74.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6666 | 66.66% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.6158 | 61.58% |
| Skin irritation | - | 0.8088 | 80.88% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | + | 0.5246 | 52.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6327 | 63.27% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6061 | 60.61% |
| skin sensitisation | - | 0.8929 | 89.29% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7707 | 77.07% |
| Acute Oral Toxicity (c) | III | 0.6227 | 62.27% |
| Estrogen receptor binding | + | 0.5773 | 57.73% |
| Androgen receptor binding | + | 0.6540 | 65.40% |
| Thyroid receptor binding | - | 0.6173 | 61.73% |
| Glucocorticoid receptor binding | + | 0.7868 | 78.68% |
| Aromatase binding | + | 0.5277 | 52.77% |
| PPAR gamma | + | 0.7127 | 71.27% |
| Honey bee toxicity | - | 0.9663 | 96.63% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9183 | 91.83% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.12% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.86% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.69% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.27% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.39% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.82% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.55% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.23% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.78% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.39% | 99.23% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.53% | 92.68% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.52% | 93.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.14% | 98.59% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.77% | 97.21% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.35% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.01% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.98% | 93.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.80% | 94.73% |
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.
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| There are no matching plants. |
| PubChem | 136227178 |
| LOTUS | LTS0198336 |
| wikiData | Q105348922 |