4-Hydroxy-6-(2-hydroxy-2-methylpropyl)-3-methylpyran-2-one
| Internal ID | 520a40af-5318-4e50-9988-f6408964e3a0 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-hydroxy-6-(2-hydroxy-2-methylpropyl)-3-methylpyran-2-one |
| SMILES (Canonical) | CC1=C(C=C(OC1=O)CC(C)(C)O)O |
| SMILES (Isomeric) | CC1=C(C=C(OC1=O)CC(C)(C)O)O |
| InChI | InChI=1S/C10H14O4/c1-6-8(11)4-7(14-9(6)12)5-10(2,3)13/h4,11,13H,5H2,1-3H3 |
| InChI Key | HVUCMRHMGLGRQL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H14O4 |
| Molecular Weight | 198.22 g/mol |
| Exact Mass | 198.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9184 | 91.84% |
| Caco-2 | + | 0.9353 | 93.53% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8235 | 82.35% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.9127 | 91.27% |
| OATP1B3 inhibitior | + | 0.9633 | 96.33% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9343 | 93.43% |
| P-glycoprotein inhibitior | - | 0.9645 | 96.45% |
| P-glycoprotein substrate | - | 0.9480 | 94.80% |
| CYP3A4 substrate | - | 0.6205 | 62.05% |
| CYP2C9 substrate | + | 0.6673 | 66.73% |
| CYP2D6 substrate | - | 0.8715 | 87.15% |
| CYP3A4 inhibition | - | 0.8407 | 84.07% |
| CYP2C9 inhibition | - | 0.7643 | 76.43% |
| CYP2C19 inhibition | - | 0.8464 | 84.64% |
| CYP2D6 inhibition | - | 0.8913 | 89.13% |
| CYP1A2 inhibition | - | 0.7579 | 75.79% |
| CYP2C8 inhibition | - | 0.9104 | 91.04% |
| CYP inhibitory promiscuity | - | 0.9139 | 91.39% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8339 | 83.39% |
| Carcinogenicity (trinary) | Non-required | 0.6666 | 66.66% |
| Eye corrosion | - | 0.9684 | 96.84% |
| Eye irritation | + | 0.8865 | 88.65% |
| Skin irritation | - | 0.6559 | 65.59% |
| Skin corrosion | - | 0.8574 | 85.74% |
| Ames mutagenesis | - | 0.7237 | 72.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6581 | 65.81% |
| Micronuclear | - | 0.6382 | 63.82% |
| Hepatotoxicity | + | 0.7783 | 77.83% |
| skin sensitisation | - | 0.6346 | 63.46% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.8233 | 82.33% |
| Acute Oral Toxicity (c) | III | 0.4829 | 48.29% |
| Estrogen receptor binding | - | 0.6792 | 67.92% |
| Androgen receptor binding | - | 0.6653 | 66.53% |
| Thyroid receptor binding | - | 0.5483 | 54.83% |
| Glucocorticoid receptor binding | - | 0.6836 | 68.36% |
| Aromatase binding | - | 0.8062 | 80.62% |
| PPAR gamma | - | 0.6385 | 63.85% |
| Honey bee toxicity | - | 0.9747 | 97.47% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8588 | 85.88% |
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 | 96.82% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.83% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.82% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.22% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.36% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.51% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.87% | 90.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.72% | 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 | 146684235 |
| LOTUS | LTS0259720 |
| wikiData | Q105034439 |