6-(1-Hydroxy-pentyl)-4-methoxy-5,6-dihydro-pyran-2-one
| Internal ID | 48632fa4-0435-4ba2-b98b-b048293b7780 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | 2-(1-hydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CCCCC(C1CC(=CC(=O)O1)OC)O |
| SMILES (Isomeric) | CCCCC(C1CC(=CC(=O)O1)OC)O |
| InChI | InChI=1S/C11H18O4/c1-3-4-5-9(12)10-6-8(14-2)7-11(13)15-10/h7,9-10,12H,3-6H2,1-2H3 |
| InChI Key | YFIMUDXPJZVJJO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H18O4 |
| Molecular Weight | 214.26 g/mol |
| Exact Mass | 214.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 53448-08-1 |
| 6-(1-hydroxypentyl)-4-methoxy-5,6-dihydro-2H-pyran-2-one |
| CHEBI:181556 |
| DTXSID701201466 |
| J-019647 |
| 2-(1-hydroxypentyl)-4-methoxy-2,3-dihydropyran-6-one |
| 5,6-Dihydro-6-(1-hydroxypentyl)-4-methoxy-2H-pyran-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9571 | 95.71% |
| Caco-2 | + | 0.7939 | 79.39% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7096 | 70.96% |
| OATP2B1 inhibitior | - | 0.8492 | 84.92% |
| OATP1B1 inhibitior | + | 0.9079 | 90.79% |
| OATP1B3 inhibitior | + | 0.9252 | 92.52% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8873 | 88.73% |
| P-glycoprotein inhibitior | - | 0.9145 | 91.45% |
| P-glycoprotein substrate | - | 0.6951 | 69.51% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6385 | 63.85% |
| CYP2D6 substrate | - | 0.8852 | 88.52% |
| CYP3A4 inhibition | - | 0.8655 | 86.55% |
| CYP2C9 inhibition | - | 0.9435 | 94.35% |
| CYP2C19 inhibition | - | 0.6425 | 64.25% |
| CYP2D6 inhibition | - | 0.9022 | 90.22% |
| CYP1A2 inhibition | - | 0.8811 | 88.11% |
| CYP2C8 inhibition | - | 0.9345 | 93.45% |
| CYP inhibitory promiscuity | - | 0.9019 | 90.19% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9115 | 91.15% |
| Carcinogenicity (trinary) | Non-required | 0.7461 | 74.61% |
| Eye corrosion | - | 0.9654 | 96.54% |
| Eye irritation | - | 0.7693 | 76.93% |
| Skin irritation | - | 0.6599 | 65.99% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5414 | 54.14% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5977 | 59.77% |
| skin sensitisation | - | 0.8087 | 80.87% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4949 | 49.49% |
| Acute Oral Toxicity (c) | III | 0.4585 | 45.85% |
| Estrogen receptor binding | - | 0.7045 | 70.45% |
| Androgen receptor binding | - | 0.5619 | 56.19% |
| Thyroid receptor binding | - | 0.5567 | 55.67% |
| Glucocorticoid receptor binding | - | 0.5607 | 56.07% |
| Aromatase binding | - | 0.8757 | 87.57% |
| PPAR gamma | - | 0.5712 | 57.12% |
| Honey bee toxicity | - | 0.9475 | 94.75% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8491 | 84.91% |
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 | 96.28% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.01% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.04% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.99% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.77% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.18% | 97.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.19% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.60% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.51% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.19% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.86% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.72% | 90.71% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.59% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.94% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.87% | 86.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.24% | 91.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12213835 |
| LOTUS | LTS0149241 |
| wikiData | Q104397576 |