3-Hydroxyquinoline-2-carboxylic acid
| Internal ID | c8b2a6ab-6668-44b3-8a7b-00d89fc54f81 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids |
| IUPAC Name | 3-hydroxyquinoline-2-carboxylic acid |
| SMILES (Canonical) | C1=CC=C2C(=C1)C=C(C(=N2)C(=O)O)O |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C=C(C(=N2)C(=O)O)O |
| InChI | InChI=1S/C10H7NO3/c12-8-5-6-3-1-2-4-7(6)11-9(8)10(13)14/h1-5,12H,(H,13,14) |
| InChI Key | WHKZBVQIMVUGIH-UHFFFAOYSA-N |
| Popularity | 14 references in papers |
| Molecular Formula | C10H7NO3 |
| Molecular Weight | 189.17 g/mol |
| Exact Mass | 189.042593085 g/mol |
| Topological Polar Surface Area (TPSA) | 70.40 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 15462-45-0 |
| 3-Hydroxyquinaldic acid |
| 3-hydroxy-2-quinolinecarboxylic acid |
| Hydroxy-chinolin-carbonsaure |
| SCHEMBL60874 |
| 3-Hydroxyquinoline-2-carboxylicacid |
| MFCD08705721 |
| ZB0150 |
| 3-hydroxy-quinoline-2-carboxylic acid |
| AKOS006289296 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | + | 0.7752 | 77.52% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6001 | 60.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9624 | 96.24% |
| OATP1B3 inhibitior | + | 0.8895 | 88.95% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8914 | 89.14% |
| P-glycoprotein inhibitior | - | 0.9779 | 97.79% |
| P-glycoprotein substrate | - | 0.9944 | 99.44% |
| CYP3A4 substrate | - | 0.7164 | 71.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9120 | 91.20% |
| CYP3A4 inhibition | - | 0.9261 | 92.61% |
| CYP2C9 inhibition | - | 0.8537 | 85.37% |
| CYP2C19 inhibition | - | 0.6822 | 68.22% |
| CYP2D6 inhibition | - | 0.9438 | 94.38% |
| CYP1A2 inhibition | + | 0.5998 | 59.98% |
| CYP2C8 inhibition | - | 0.5618 | 56.18% |
| CYP inhibitory promiscuity | - | 0.7812 | 78.12% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9626 | 96.26% |
| Carcinogenicity (trinary) | Non-required | 0.7602 | 76.02% |
| Eye corrosion | - | 0.9963 | 99.63% |
| Eye irritation | + | 0.9834 | 98.34% |
| Skin irritation | - | 0.5957 | 59.57% |
| Skin corrosion | - | 0.9783 | 97.83% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8025 | 80.25% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6303 | 63.03% |
| skin sensitisation | - | 0.8115 | 81.15% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4923 | 49.23% |
| Estrogen receptor binding | - | 0.6676 | 66.76% |
| Androgen receptor binding | - | 0.6076 | 60.76% |
| Thyroid receptor binding | - | 0.5640 | 56.40% |
| Glucocorticoid receptor binding | + | 0.6728 | 67.28% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.8528 | 85.28% |
| Honey bee toxicity | - | 0.9475 | 94.75% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.4573 | 45.73% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.53% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.51% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.00% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.29% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.69% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.77% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.57% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.58% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.46% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 194859 |
| LOTUS | LTS0007420 |
| wikiData | Q27461187 |