2-hydroxy-3-methylpyran-4-one
| Internal ID | 54eceae1-179f-4965-a5ed-4cacafdcf6c3 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 2-hydroxy-3-methylpyran-4-one |
| SMILES (Canonical) | CC1=C(OC=CC1=O)O |
| SMILES (Isomeric) | CC1=C(OC=CC1=O)O |
| InChI | InChI=1S/C6H6O3/c1-4-5(7)2-3-9-6(4)8/h2-3,8H,1H3 |
| InChI Key | OXXDGKNPRNPMLS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H6O3 |
| Molecular Weight | 126.11 g/mol |
| Exact Mass | 126.031694049 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.65 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | + | 0.7907 | 79.07% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8931 | 89.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9460 | 94.60% |
| OATP1B3 inhibitior | + | 0.9901 | 99.01% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9454 | 94.54% |
| P-glycoprotein inhibitior | - | 0.9827 | 98.27% |
| P-glycoprotein substrate | - | 0.9889 | 98.89% |
| CYP3A4 substrate | - | 0.6949 | 69.49% |
| CYP2C9 substrate | - | 0.6093 | 60.93% |
| CYP2D6 substrate | - | 0.8519 | 85.19% |
| CYP3A4 inhibition | - | 0.9464 | 94.64% |
| CYP2C9 inhibition | - | 0.9625 | 96.25% |
| CYP2C19 inhibition | - | 0.9094 | 90.94% |
| CYP2D6 inhibition | - | 0.9821 | 98.21% |
| CYP1A2 inhibition | - | 0.8687 | 86.87% |
| CYP2C8 inhibition | - | 0.9705 | 97.05% |
| CYP inhibitory promiscuity | - | 0.9260 | 92.60% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8339 | 83.39% |
| Carcinogenicity (trinary) | Non-required | 0.7043 | 70.43% |
| Eye corrosion | + | 0.6071 | 60.71% |
| Eye irritation | + | 0.9752 | 97.52% |
| Skin irritation | + | 0.8965 | 89.65% |
| Skin corrosion | - | 0.8873 | 88.73% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8218 | 82.18% |
| Micronuclear | + | 0.8040 | 80.40% |
| Hepatotoxicity | + | 0.7283 | 72.83% |
| skin sensitisation | - | 0.6973 | 69.73% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6446 | 64.46% |
| Acute Oral Toxicity (c) | III | 0.5976 | 59.76% |
| Estrogen receptor binding | - | 0.9529 | 95.29% |
| Androgen receptor binding | - | 0.8332 | 83.32% |
| Thyroid receptor binding | - | 0.8121 | 81.21% |
| Glucocorticoid receptor binding | - | 0.8982 | 89.82% |
| Aromatase binding | - | 0.8151 | 81.51% |
| PPAR gamma | - | 0.7717 | 77.17% |
| Honey bee toxicity | - | 0.9809 | 98.09% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.7267 | 72.67% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.72% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.97% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.66% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.62% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.56% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.46% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.65% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.01% | 93.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.73% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.24% | 94.00% |
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 | 929026 |
| LOTUS | LTS0088314 |
| wikiData | Q105203018 |