8-Hydroxy-5-(4-hydroxybenzoyl)-4-oxo-1,4-dihydroquinoline-2-carboxylic acid
| Internal ID | e873e6b3-e988-4398-8f1c-143ceb10e262 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | 8-hydroxy-5-(4-hydroxybenzoyl)-4-oxo-1H-quinoline-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H11NO6/c19-9-3-1-8(2-4-9)16(22)10-5-6-12(20)15-14(10)13(21)7-11(18-15)17(23)24/h1-7,19-20H,(H,18,21)(H,23,24) |
| InChI Key | SXVQNDYQNDZRKI-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C17H11NO6 |
| Molecular Weight | 325.27 g/mol |
| Exact Mass | 325.05863707 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| 8-Hydroxy-5-(4-hydroxybenzoyl)-4-oxo-1,4-dihydroquinoline-2-carboxylic acid |
| DTXSID60633994 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9593 | 95.93% |
| Caco-2 | - | 0.8198 | 81.98% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6853 | 68.53% |
| OATP2B1 inhibitior | - | 0.5658 | 56.58% |
| OATP1B1 inhibitior | + | 0.9323 | 93.23% |
| OATP1B3 inhibitior | + | 0.9694 | 96.94% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6652 | 66.52% |
| P-glycoprotein inhibitior | - | 0.9205 | 92.05% |
| P-glycoprotein substrate | - | 0.8387 | 83.87% |
| CYP3A4 substrate | - | 0.6119 | 61.19% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.8919 | 89.19% |
| CYP3A4 inhibition | - | 0.9666 | 96.66% |
| CYP2C9 inhibition | - | 0.9167 | 91.67% |
| CYP2C19 inhibition | - | 0.9641 | 96.41% |
| CYP2D6 inhibition | - | 0.9492 | 94.92% |
| CYP1A2 inhibition | - | 0.8972 | 89.72% |
| CYP2C8 inhibition | + | 0.6807 | 68.07% |
| CYP inhibitory promiscuity | - | 0.9806 | 98.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9050 | 90.50% |
| Carcinogenicity (trinary) | Non-required | 0.6763 | 67.63% |
| Eye corrosion | - | 0.9966 | 99.66% |
| Eye irritation | + | 0.5384 | 53.84% |
| Skin irritation | - | 0.7681 | 76.81% |
| Skin corrosion | - | 0.9818 | 98.18% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7902 | 79.02% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.9264 | 92.64% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5336 | 53.36% |
| Acute Oral Toxicity (c) | III | 0.6083 | 60.83% |
| Estrogen receptor binding | + | 0.7400 | 74.00% |
| Androgen receptor binding | + | 0.8980 | 89.80% |
| Thyroid receptor binding | - | 0.6409 | 64.09% |
| Glucocorticoid receptor binding | + | 0.7835 | 78.35% |
| Aromatase binding | + | 0.6629 | 66.29% |
| PPAR gamma | + | 0.7849 | 78.49% |
| Honey bee toxicity | - | 0.9285 | 92.85% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.3701 | 37.01% |
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 | 95.63% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 95.14% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.18% | 98.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.87% | 93.40% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.08% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.26% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.26% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.72% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.66% | 86.33% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 85.93% | 89.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.14% | 95.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.80% | 85.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.18% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.82% | 91.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.17% | 99.15% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.10% | 85.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.09% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.42% | 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.
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| PubChem | 23427257 |
| LOTUS | LTS0162512 |
| wikiData | Q82542009 |