8-Hydroxy-4-methoxyquinoline-2-carboxylic acid
| Internal ID | d915b213-b13d-4800-bc7f-40f44df6d964 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids |
| IUPAC Name | 8-hydroxy-4-methoxyquinoline-2-carboxylic acid |
| SMILES (Canonical) | COC1=CC(=NC2=C1C=CC=C2O)C(=O)O |
| SMILES (Isomeric) | COC1=CC(=NC2=C1C=CC=C2O)C(=O)O |
| InChI | InChI=1S/C11H9NO4/c1-16-9-5-7(11(14)15)12-10-6(9)3-2-4-8(10)13/h2-5,13H,1H3,(H,14,15) |
| InChI Key | BBZLFYDYFRWHEF-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C11H9NO4 |
| Molecular Weight | 219.19 g/mol |
| Exact Mass | 219.05315777 g/mol |
| Topological Polar Surface Area (TPSA) | 79.60 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 28027-14-7 |
| 8-hydroxy-4-methoxy-2-Quinolinecarboxylic acid |
| CHEBI:171659 |
| 8-hydroxy-4-methoxy-quinaldic acid |
| RefChem:914572 |
| 8-hydroxy-4-methoxyquinoline-2-carboxylic acid |
| 2-quinolinecarboxylic acid,8-hydroxy-4-methoxy- |
| SCHEMBL1815345 |
| SCHEMBL29531273 |
| DTXSID40677235 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | - | 0.8248 | 82.48% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7714 | 77.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9778 | 97.78% |
| OATP1B3 inhibitior | + | 0.9667 | 96.67% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8527 | 85.27% |
| P-glycoprotein inhibitior | - | 0.9452 | 94.52% |
| P-glycoprotein substrate | - | 0.9087 | 90.87% |
| CYP3A4 substrate | - | 0.5490 | 54.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8601 | 86.01% |
| CYP3A4 inhibition | - | 0.8646 | 86.46% |
| CYP2C9 inhibition | - | 0.7611 | 76.11% |
| CYP2C19 inhibition | - | 0.9326 | 93.26% |
| CYP2D6 inhibition | - | 0.9576 | 95.76% |
| CYP1A2 inhibition | - | 0.7139 | 71.39% |
| CYP2C8 inhibition | - | 0.6270 | 62.70% |
| CYP inhibitory promiscuity | - | 0.8222 | 82.22% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9160 | 91.60% |
| Carcinogenicity (trinary) | Non-required | 0.6031 | 60.31% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | + | 0.9675 | 96.75% |
| Skin irritation | - | 0.8113 | 81.13% |
| Skin corrosion | - | 0.9843 | 98.43% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7120 | 71.20% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9583 | 95.83% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5949 | 59.49% |
| Acute Oral Toxicity (c) | III | 0.7488 | 74.88% |
| Estrogen receptor binding | + | 0.6790 | 67.90% |
| Androgen receptor binding | + | 0.5927 | 59.27% |
| Thyroid receptor binding | - | 0.6185 | 61.85% |
| Glucocorticoid receptor binding | + | 0.8781 | 87.81% |
| Aromatase binding | - | 0.5412 | 54.12% |
| PPAR gamma | - | 0.5873 | 58.73% |
| Honey bee toxicity | - | 0.9708 | 97.08% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.6350 | 63.50% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.57% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.40% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.15% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.10% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.53% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.94% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.48% | 94.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.96% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.94% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.22% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.13% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.40% | 92.62% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 80.25% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46910770 |
| LOTUS | LTS0276014 |
| wikiData | Q82600210 |