4-Ethyl-2-oxo-2h-pyran-6-carboxylic
| Internal ID | bb0bd5b9-9cc4-4c77-8e9d-96489d87d344 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-ethyl-6-oxopyran-2-carboxylic acid |
| SMILES (Canonical) | CCC1=CC(=O)OC(=C1)C(=O)O |
| SMILES (Isomeric) | CCC1=CC(=O)OC(=C1)C(=O)O |
| InChI | InChI=1S/C8H8O4/c1-2-5-3-6(8(10)11)12-7(9)4-5/h3-4H,2H2,1H3,(H,10,11) |
| InChI Key | MLQUXOCAFOIUKM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H8O4 |
| Molecular Weight | 168.15 g/mol |
| Exact Mass | 168.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.90 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 4-ethyl-2H-pyran-2-one-6-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9398 | 93.98% |
| Caco-2 | + | 0.6782 | 67.82% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8508 | 85.08% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.8890 | 88.90% |
| OATP1B3 inhibitior | + | 0.9576 | 95.76% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9108 | 91.08% |
| P-glycoprotein inhibitior | - | 0.9590 | 95.90% |
| P-glycoprotein substrate | - | 0.9719 | 97.19% |
| CYP3A4 substrate | - | 0.7571 | 75.71% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.9094 | 90.94% |
| CYP3A4 inhibition | - | 0.9401 | 94.01% |
| CYP2C9 inhibition | - | 0.8270 | 82.70% |
| CYP2C19 inhibition | - | 0.9281 | 92.81% |
| CYP2D6 inhibition | - | 0.9728 | 97.28% |
| CYP1A2 inhibition | - | 0.9376 | 93.76% |
| CYP2C8 inhibition | - | 0.9499 | 94.99% |
| CYP inhibitory promiscuity | - | 0.9595 | 95.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7841 | 78.41% |
| Carcinogenicity (trinary) | Non-required | 0.6062 | 60.62% |
| Eye corrosion | - | 0.7771 | 77.71% |
| Eye irritation | + | 0.9723 | 97.23% |
| Skin irritation | + | 0.6427 | 64.27% |
| Skin corrosion | - | 0.6473 | 64.73% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8317 | 83.17% |
| Micronuclear | + | 0.5959 | 59.59% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8325 | 83.25% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6916 | 69.16% |
| Acute Oral Toxicity (c) | III | 0.8484 | 84.84% |
| Estrogen receptor binding | - | 0.8270 | 82.70% |
| Androgen receptor binding | - | 0.5654 | 56.54% |
| Thyroid receptor binding | - | 0.8778 | 87.78% |
| Glucocorticoid receptor binding | - | 0.6569 | 65.69% |
| Aromatase binding | - | 0.7753 | 77.53% |
| PPAR gamma | - | 0.5184 | 51.84% |
| Honey bee toxicity | - | 0.9704 | 97.04% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.7224 | 72.24% |
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 | 94.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.24% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.89% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.84% | 94.73% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.65% | 87.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.55% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.27% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.15% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.08% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14516694 |
| LOTUS | LTS0116514 |
| wikiData | Q77483985 |