(5-hydroxy-2-oxo-2H-pyran-4-yl)methyl acetate
| Internal ID | 00426b67-e72a-44ca-9796-2508741c5e12 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | (5-hydroxy-2-oxopyran-4-yl)methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H8O5/c1-5(9)12-3-6-2-8(11)13-4-7(6)10/h2,4,10H,3H2,1H3 |
| InChI Key | ABVVAMNPGZCMOL-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C8H8O5 |
| Molecular Weight | 184.15 g/mol |
| Exact Mass | 184.03717335 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 0.41 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9370 | 93.70% |
| Caco-2 | - | 0.7714 | 77.14% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8594 | 85.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8958 | 89.58% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9099 | 90.99% |
| P-glycoprotein inhibitior | - | 0.9804 | 98.04% |
| P-glycoprotein substrate | - | 0.9779 | 97.79% |
| CYP3A4 substrate | - | 0.5938 | 59.38% |
| CYP2C9 substrate | + | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8948 | 89.48% |
| CYP3A4 inhibition | - | 0.9519 | 95.19% |
| CYP2C9 inhibition | - | 0.8779 | 87.79% |
| CYP2C19 inhibition | - | 0.8815 | 88.15% |
| CYP2D6 inhibition | - | 0.9703 | 97.03% |
| CYP1A2 inhibition | - | 0.8117 | 81.17% |
| CYP2C8 inhibition | - | 0.8882 | 88.82% |
| CYP inhibitory promiscuity | - | 0.9130 | 91.30% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8640 | 86.40% |
| Carcinogenicity (trinary) | Non-required | 0.7408 | 74.08% |
| Eye corrosion | - | 0.9435 | 94.35% |
| Eye irritation | + | 0.9696 | 96.96% |
| Skin irritation | - | 0.5808 | 58.08% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8078 | 80.78% |
| Micronuclear | - | 0.5753 | 57.53% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7904 | 79.04% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6905 | 69.05% |
| Acute Oral Toxicity (c) | III | 0.7543 | 75.43% |
| Estrogen receptor binding | - | 0.7605 | 76.05% |
| Androgen receptor binding | + | 0.5436 | 54.36% |
| Thyroid receptor binding | - | 0.8901 | 89.01% |
| Glucocorticoid receptor binding | - | 0.5948 | 59.48% |
| Aromatase binding | - | 0.6521 | 65.21% |
| PPAR gamma | - | 0.7244 | 72.44% |
| Honey bee toxicity | - | 0.9211 | 92.11% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9028 | 90.28% |
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 | 98.17% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.30% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.96% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.64% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.40% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.85% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.79% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.42% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.80% | 97.28% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.85% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.39% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 24864463 |
| LOTUS | LTS0274636 |
| wikiData | Q104085054 |