2-(hydroxymethyl)-5-methoxy-4H-pyran-4-one
| Internal ID | 88719f02-4a2c-4481-989b-28dde7092d7f |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 2-(hydroxymethyl)-5-methoxypyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H8O4/c1-10-7-4-11-5(3-8)2-6(7)9/h2,4,8H,3H2,1H3 |
| InChI Key | RLWWKLWEBQOOAB-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C7H8O4 |
| Molecular Weight | 156.14 g/mol |
| Exact Mass | 156.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 0.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 6269-25-6 |
| 2-(hydroxymethyl)-5-methoxypyran-4-one |
| O-methylkojic acid |
| CHEMBL448625 |
| MFCD00224874 |
| 4H-Pyran-4-one, 2-(hydroxymethyl)-5-methoxy- |
| NSC34630 |
| SCHEMBL1686898 |
| RLWWKLWEBQOOAB-UHFFFAOYSA- |
| DTXSID00283977 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9426 | 94.26% |
| Caco-2 | + | 0.7791 | 77.91% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8487 | 84.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8917 | 89.17% |
| OATP1B3 inhibitior | + | 0.9749 | 97.49% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9277 | 92.77% |
| P-glycoprotein inhibitior | - | 0.9743 | 97.43% |
| P-glycoprotein substrate | - | 0.9569 | 95.69% |
| CYP3A4 substrate | - | 0.6247 | 62.47% |
| CYP2C9 substrate | - | 0.8217 | 82.17% |
| CYP2D6 substrate | - | 0.8264 | 82.64% |
| CYP3A4 inhibition | - | 0.8733 | 87.33% |
| CYP2C9 inhibition | - | 0.9683 | 96.83% |
| CYP2C19 inhibition | - | 0.7463 | 74.63% |
| CYP2D6 inhibition | - | 0.9528 | 95.28% |
| CYP1A2 inhibition | - | 0.8120 | 81.20% |
| CYP2C8 inhibition | - | 0.9264 | 92.64% |
| CYP inhibitory promiscuity | - | 0.7235 | 72.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6983 | 69.83% |
| Eye corrosion | - | 0.8782 | 87.82% |
| Eye irritation | + | 0.8765 | 87.65% |
| Skin irritation | - | 0.6063 | 60.63% |
| Skin corrosion | - | 0.9697 | 96.97% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7423 | 74.23% |
| Micronuclear | - | 0.5720 | 57.20% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6786 | 67.86% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7822 | 78.22% |
| Estrogen receptor binding | - | 0.9117 | 91.17% |
| Androgen receptor binding | - | 0.5797 | 57.97% |
| Thyroid receptor binding | - | 0.8866 | 88.66% |
| Glucocorticoid receptor binding | - | 0.8570 | 85.70% |
| Aromatase binding | - | 0.7907 | 79.07% |
| PPAR gamma | - | 0.8268 | 82.68% |
| Honey bee toxicity | - | 0.9425 | 94.25% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.8544 | 85.44% |
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 | 93.20% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.39% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.02% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.07% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.76% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.32% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.42% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.26% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.19% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.67% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.62% | 86.92% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.99% | 93.99% |
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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| There are no matching plants. |
| PubChem | 234556 |
| LOTUS | LTS0144336 |
| wikiData | Q82018748 |