4-Hydroxy-6-(3-methylbutyl)-2H-pyran-2-one
| Internal ID | 666ccd03-49be-443a-9d61-b3ae78355207 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-hydroxy-6-(3-methylbutyl)pyran-2-one |
| SMILES (Canonical) | CC(C)CCC1=CC(=CC(=O)O1)O |
| SMILES (Isomeric) | CC(C)CCC1=CC(=CC(=O)O1)O |
| InChI | InChI=1S/C10H14O3/c1-7(2)3-4-9-5-8(11)6-10(12)13-9/h5-7,11H,3-4H2,1-2H3 |
| InChI Key | XBJDHJQNQRRFFL-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H14O3 |
| Molecular Weight | 182.22 g/mol |
| Exact Mass | 182.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 4-Hydroxy-6-(3-methylbutyl)-2H-pyran-2-one |
| Fistupyrone |
| SCHEMBL16432864 |
| DTXSID50715738 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9714 | 97.14% |
| Caco-2 | + | 0.8974 | 89.74% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8066 | 80.66% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.8883 | 88.83% |
| OATP1B3 inhibitior | + | 0.9661 | 96.61% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9110 | 91.10% |
| P-glycoprotein inhibitior | - | 0.9617 | 96.17% |
| P-glycoprotein substrate | - | 0.9063 | 90.63% |
| CYP3A4 substrate | - | 0.6174 | 61.74% |
| CYP2C9 substrate | + | 0.7396 | 73.96% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.8422 | 84.22% |
| CYP2C9 inhibition | - | 0.8026 | 80.26% |
| CYP2C19 inhibition | - | 0.7701 | 77.01% |
| CYP2D6 inhibition | - | 0.9032 | 90.32% |
| CYP1A2 inhibition | - | 0.7117 | 71.17% |
| CYP2C8 inhibition | - | 0.9500 | 95.00% |
| CYP inhibitory promiscuity | - | 0.9339 | 93.39% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8426 | 84.26% |
| Carcinogenicity (trinary) | Non-required | 0.6740 | 67.40% |
| Eye corrosion | - | 0.8696 | 86.96% |
| Eye irritation | + | 0.8346 | 83.46% |
| Skin irritation | + | 0.5235 | 52.35% |
| Skin corrosion | - | 0.6626 | 66.26% |
| Ames mutagenesis | - | 0.7974 | 79.74% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6296 | 62.96% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7136 | 71.36% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5430 | 54.30% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5966 | 59.66% |
| Acute Oral Toxicity (c) | III | 0.7267 | 72.67% |
| Estrogen receptor binding | - | 0.8913 | 89.13% |
| Androgen receptor binding | + | 0.5563 | 55.63% |
| Thyroid receptor binding | - | 0.7411 | 74.11% |
| Glucocorticoid receptor binding | - | 0.7664 | 76.64% |
| Aromatase binding | - | 0.6284 | 62.84% |
| PPAR gamma | + | 0.5546 | 55.46% |
| Honey bee toxicity | - | 0.9545 | 95.45% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6027 | 60.27% |
| Fish aquatic toxicity | + | 0.7457 | 74.57% |
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 | 97.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.29% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.62% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.50% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.39% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.19% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.59% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.17% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.74% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.10% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54684510 |
| LOTUS | LTS0049049 |
| wikiData | Q82653027 |