5-(2-Hydroxyethyl)-4-methoxy-6-methyl-2H-pyran-2-one
| Internal ID | bc0531d8-7bb5-4f5c-8dae-db652f1248f4 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 5-(2-hydroxyethyl)-4-methoxy-6-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12O4/c1-6-7(3-4-10)8(12-2)5-9(11)13-6/h5,10H,3-4H2,1-2H3 |
| InChI Key | DEBQSJUOQKVEJG-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C9H12O4 |
| Molecular Weight | 184.19 g/mol |
| Exact Mass | 184.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| DTXSID10555536 |
| 5-(2-Hydroxyethyl)-4-methoxy-6-methyl-2H-pyran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9604 | 96.04% |
| Caco-2 | + | 0.7745 | 77.45% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8380 | 83.80% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.8749 | 87.49% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9064 | 90.64% |
| P-glycoprotein inhibitior | - | 0.9540 | 95.40% |
| P-glycoprotein substrate | - | 0.9270 | 92.70% |
| CYP3A4 substrate | - | 0.5904 | 59.04% |
| CYP2C9 substrate | - | 0.5903 | 59.03% |
| CYP2D6 substrate | - | 0.8531 | 85.31% |
| CYP3A4 inhibition | - | 0.8275 | 82.75% |
| CYP2C9 inhibition | - | 0.9471 | 94.71% |
| CYP2C19 inhibition | - | 0.8565 | 85.65% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.8120 | 81.20% |
| CYP2C8 inhibition | - | 0.8009 | 80.09% |
| CYP inhibitory promiscuity | - | 0.8996 | 89.96% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7957 | 79.57% |
| Eye corrosion | - | 0.9732 | 97.32% |
| Eye irritation | + | 0.7710 | 77.10% |
| Skin irritation | - | 0.6652 | 66.52% |
| Skin corrosion | - | 0.9696 | 96.96% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6156 | 61.56% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5022 | 50.22% |
| skin sensitisation | - | 0.8084 | 80.84% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6245 | 62.45% |
| Acute Oral Toxicity (c) | III | 0.6816 | 68.16% |
| Estrogen receptor binding | - | 0.8390 | 83.90% |
| Androgen receptor binding | - | 0.5784 | 57.84% |
| Thyroid receptor binding | - | 0.7757 | 77.57% |
| Glucocorticoid receptor binding | - | 0.7665 | 76.65% |
| Aromatase binding | - | 0.8262 | 82.62% |
| PPAR gamma | - | 0.6172 | 61.72% |
| Honey bee toxicity | - | 0.9250 | 92.50% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | - | 0.6560 | 65.60% |
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 |
|---|---|---|---|---|
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 93.86% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.88% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.95% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.88% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.55% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.50% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.35% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.01% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.36% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.76% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.57% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.55% | 94.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.76% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.83% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.20% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14077395 |
| LOTUS | LTS0187324 |
| wikiData | Q82436910 |