2-(Hydroxymethyl)-6-methyl-4H-pyran-4-one
| Internal ID | e2f9feee-18a5-422c-98d1-174e12531e9c |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 2-(hydroxymethyl)-6-methylpyran-4-one |
| SMILES (Canonical) | CC1=CC(=O)C=C(O1)CO |
| SMILES (Isomeric) | CC1=CC(=O)C=C(O1)CO |
| InChI | InChI=1S/C7H8O3/c1-5-2-6(9)3-7(4-8)10-5/h2-3,8H,4H2,1H3 |
| InChI Key | MFJUYEZNIVTQBL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H8O3 |
| Molecular Weight | 140.14 g/mol |
| Exact Mass | 140.047344113 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | 0.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 2-(HYDROXYMETHYL)-6-METHYLPYRAN-4-ONE |
| RefChem:84749 |
| SCHEMBL9625655 |
| CHEBI:200567 |
| 268226-14-8 |
| DB-272437 |
| 4H-Pyran-4-one, 2-(hydroxymethyl)-6-methyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9789 | 97.89% |
| Caco-2 | + | 0.8269 | 82.69% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8329 | 83.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9275 | 92.75% |
| OATP1B3 inhibitior | + | 0.9638 | 96.38% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9197 | 91.97% |
| P-glycoprotein inhibitior | - | 0.9820 | 98.20% |
| P-glycoprotein substrate | - | 0.9755 | 97.55% |
| CYP3A4 substrate | - | 0.6868 | 68.68% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | - | 0.9150 | 91.50% |
| CYP2C9 inhibition | - | 0.9658 | 96.58% |
| CYP2C19 inhibition | - | 0.8578 | 85.78% |
| CYP2D6 inhibition | - | 0.9782 | 97.82% |
| CYP1A2 inhibition | - | 0.6823 | 68.23% |
| CYP2C8 inhibition | - | 0.9818 | 98.18% |
| CYP inhibitory promiscuity | - | 0.8405 | 84.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5762 | 57.62% |
| Eye corrosion | - | 0.8589 | 85.89% |
| Eye irritation | + | 0.9427 | 94.27% |
| Skin irritation | + | 0.5468 | 54.68% |
| Skin corrosion | - | 0.9126 | 91.26% |
| Ames mutagenesis | + | 0.6263 | 62.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8423 | 84.23% |
| Micronuclear | - | 0.6538 | 65.38% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.6381 | 63.81% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5642 | 56.42% |
| Acute Oral Toxicity (c) | III | 0.7305 | 73.05% |
| Estrogen receptor binding | - | 0.9069 | 90.69% |
| Androgen receptor binding | - | 0.5858 | 58.58% |
| Thyroid receptor binding | - | 0.8739 | 87.39% |
| Glucocorticoid receptor binding | - | 0.6379 | 63.79% |
| Aromatase binding | - | 0.8278 | 82.78% |
| PPAR gamma | - | 0.6721 | 67.21% |
| Honey bee toxicity | - | 0.9807 | 98.07% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.9099 | 90.99% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.13% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.25% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.12% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.57% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.07% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.09% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.60% | 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 | 12006527 |
| LOTUS | LTS0227001 |
| wikiData | Q77279182 |