5,8-dihydroxy-4-oxo-1H-quinoline-2-carboxylic acid
| Internal ID | b596d846-76f0-4cc6-8f2e-e3a648871b43 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids |
| IUPAC Name | 5,8-dihydroxy-4-oxo-1H-quinoline-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H7NO5/c12-5-1-2-6(13)9-8(5)7(14)3-4(11-9)10(15)16/h1-3,12-13H,(H,11,14)(H,15,16) |
| InChI Key | KBSCVLPRDJYPKG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H7NO5 |
| Molecular Weight | 221.17 g/mol |
| Exact Mass | 221.03242232 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9101 | 91.01% |
| Caco-2 | - | 0.8161 | 81.61% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5345 | 53.45% |
| OATP2B1 inhibitior | - | 0.7220 | 72.20% |
| OATP1B1 inhibitior | + | 0.9696 | 96.96% |
| OATP1B3 inhibitior | + | 0.9703 | 97.03% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9150 | 91.50% |
| P-glycoprotein inhibitior | - | 0.9760 | 97.60% |
| P-glycoprotein substrate | - | 0.9737 | 97.37% |
| CYP3A4 substrate | - | 0.7142 | 71.42% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.8989 | 89.89% |
| CYP3A4 inhibition | - | 0.9027 | 90.27% |
| CYP2C9 inhibition | - | 0.9525 | 95.25% |
| CYP2C19 inhibition | - | 0.9437 | 94.37% |
| CYP2D6 inhibition | - | 0.9477 | 94.77% |
| CYP1A2 inhibition | - | 0.7696 | 76.96% |
| CYP2C8 inhibition | - | 0.9100 | 91.00% |
| CYP inhibitory promiscuity | - | 0.9700 | 97.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9350 | 93.50% |
| Carcinogenicity (trinary) | Non-required | 0.7052 | 70.52% |
| Eye corrosion | - | 0.9965 | 99.65% |
| Eye irritation | + | 0.9633 | 96.33% |
| Skin irritation | - | 0.7854 | 78.54% |
| Skin corrosion | - | 0.9761 | 97.61% |
| Ames mutagenesis | - | 0.5264 | 52.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8814 | 88.14% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9174 | 91.74% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5996 | 59.96% |
| Acute Oral Toxicity (c) | III | 0.5924 | 59.24% |
| Estrogen receptor binding | - | 0.6403 | 64.03% |
| Androgen receptor binding | + | 0.7675 | 76.75% |
| Thyroid receptor binding | - | 0.6791 | 67.91% |
| Glucocorticoid receptor binding | + | 0.8298 | 82.98% |
| Aromatase binding | - | 0.5215 | 52.15% |
| PPAR gamma | + | 0.5531 | 55.31% |
| Honey bee toxicity | - | 0.9648 | 96.48% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.4700 | 47.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.14% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.35% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.84% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.55% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.15% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 88.64% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.72% | 93.40% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 86.11% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.84% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.27% | 90.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.49% | 90.20% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.34% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14105426 |
| LOTUS | LTS0014460 |
| wikiData | Q105138504 |