4-Hydroxy-6-(2-hydroxypropyl)-3-methylpyran-2-one
| Internal ID | df2bb29d-d741-48f1-8086-e37bceac0c8b |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 4-hydroxy-6-(2-hydroxypropyl)-3-methylpyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H12O4/c1-5(10)3-7-4-8(11)6(2)9(12)13-7/h4-5,10-11H,3H2,1-2H3 |
| InChI Key | GGKULMZJHUQCEJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H12O4 |
| Molecular Weight | 184.19 g/mol |
| Exact Mass | 184.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.58 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| AKOS040737675 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8729 | 87.29% |
| Caco-2 | + | 0.8621 | 86.21% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8293 | 82.93% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.9000 | 90.00% |
| OATP1B3 inhibitior | + | 0.9667 | 96.67% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9523 | 95.23% |
| P-glycoprotein inhibitior | - | 0.9744 | 97.44% |
| P-glycoprotein substrate | - | 0.9475 | 94.75% |
| CYP3A4 substrate | - | 0.6690 | 66.90% |
| CYP2C9 substrate | + | 0.6673 | 66.73% |
| CYP2D6 substrate | - | 0.8557 | 85.57% |
| CYP3A4 inhibition | - | 0.8379 | 83.79% |
| CYP2C9 inhibition | - | 0.8045 | 80.45% |
| CYP2C19 inhibition | - | 0.8656 | 86.56% |
| CYP2D6 inhibition | - | 0.8841 | 88.41% |
| CYP1A2 inhibition | - | 0.8898 | 88.98% |
| CYP2C8 inhibition | - | 0.9608 | 96.08% |
| CYP inhibitory promiscuity | - | 0.9060 | 90.60% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8239 | 82.39% |
| Carcinogenicity (trinary) | Non-required | 0.7171 | 71.71% |
| Eye corrosion | - | 0.9497 | 94.97% |
| Eye irritation | + | 0.6000 | 60.00% |
| Skin irritation | - | 0.6109 | 61.09% |
| Skin corrosion | - | 0.8961 | 89.61% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7140 | 71.40% |
| Micronuclear | + | 0.5418 | 54.18% |
| Hepatotoxicity | + | 0.5783 | 57.83% |
| skin sensitisation | - | 0.7016 | 70.16% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8524 | 85.24% |
| Acute Oral Toxicity (c) | I | 0.4612 | 46.12% |
| Estrogen receptor binding | - | 0.8698 | 86.98% |
| Androgen receptor binding | - | 0.6271 | 62.71% |
| Thyroid receptor binding | - | 0.6402 | 64.02% |
| Glucocorticoid receptor binding | - | 0.6835 | 68.35% |
| Aromatase binding | - | 0.8119 | 81.19% |
| PPAR gamma | - | 0.7049 | 70.49% |
| Honey bee toxicity | - | 0.9687 | 96.87% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.7989 | 79.89% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.78% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.26% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.81% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.25% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.10% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.78% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.88% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.35% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.46% | 93.65% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.17% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.11% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76173741 |
| LOTUS | LTS0189717 |
| wikiData | Q105008162 |