5-Methoxy-2-(methoxymethyl)-4-pyranone
| Internal ID | 1a536e1d-d758-43e2-9dc4-73483e1aef62 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 5-methoxy-2-(methoxymethyl)pyran-4-one |
| SMILES (Canonical) | COCC1=CC(=O)C(=CO1)OC |
| SMILES (Isomeric) | COCC1=CC(=O)C(=CO1)OC |
| InChI | InChI=1S/C8H10O4/c1-10-4-6-3-7(9)8(11-2)5-12-6/h3,5H,4H2,1-2H3 |
| InChI Key | XOZREIXAQFKCKP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H10O4 |
| Molecular Weight | 170.16 g/mol |
| Exact Mass | 170.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| ghl.PD_Mitscher_leg0.278 |
| 54620-66-5 |
| Kojic acid dimethyl ether |
| 5-methoxy-2-(methoxymethyl)-4H-pyran-4-one |
| SCHEMBL2905230 |
| DTXSID70390662 |
| XOZREIXAQFKCKP-UHFFFAOYSA-N |
| AKOS006293200 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9717 | 97.17% |
| Caco-2 | + | 0.9186 | 91.86% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8126 | 81.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9321 | 93.21% |
| OATP1B3 inhibitior | + | 0.9626 | 96.26% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9148 | 91.48% |
| P-glycoprotein inhibitior | - | 0.9662 | 96.62% |
| P-glycoprotein substrate | - | 0.9473 | 94.73% |
| CYP3A4 substrate | - | 0.5823 | 58.23% |
| CYP2C9 substrate | - | 0.8253 | 82.53% |
| CYP2D6 substrate | - | 0.8262 | 82.62% |
| CYP3A4 inhibition | - | 0.8121 | 81.21% |
| CYP2C9 inhibition | - | 0.9260 | 92.60% |
| CYP2C19 inhibition | + | 0.6151 | 61.51% |
| CYP2D6 inhibition | - | 0.8171 | 81.71% |
| CYP1A2 inhibition | + | 0.6599 | 65.99% |
| CYP2C8 inhibition | - | 0.8690 | 86.90% |
| CYP inhibitory promiscuity | - | 0.6553 | 65.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6375 | 63.75% |
| Eye corrosion | - | 0.8684 | 86.84% |
| Eye irritation | + | 0.9562 | 95.62% |
| Skin irritation | - | 0.7965 | 79.65% |
| Skin corrosion | - | 0.9765 | 97.65% |
| Ames mutagenesis | - | 0.5678 | 56.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4801 | 48.01% |
| Micronuclear | - | 0.6286 | 62.86% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.5326 | 53.26% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6479 | 64.79% |
| Acute Oral Toxicity (c) | III | 0.6452 | 64.52% |
| Estrogen receptor binding | - | 0.8591 | 85.91% |
| Androgen receptor binding | - | 0.5404 | 54.04% |
| Thyroid receptor binding | - | 0.8099 | 80.99% |
| Glucocorticoid receptor binding | - | 0.8383 | 83.83% |
| Aromatase binding | - | 0.7937 | 79.37% |
| PPAR gamma | - | 0.8559 | 85.59% |
| Honey bee toxicity | - | 0.8722 | 87.22% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.5182 | 51.82% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.16% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.93% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.21% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.28% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.12% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.19% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.58% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.55% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 3252046 |
| LOTUS | LTS0158270 |
| wikiData | Q77562691 |