2-(1,2-Dihydroxyheptyl)-4-methoxy-2,3-dihydropyran-6-one
| Internal ID | a4707868-31c1-47df-a179-f09880dcd4ed |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 2-(1,2-dihydroxyheptyl)-4-methoxy-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H22O5/c1-3-4-5-6-10(14)13(16)11-7-9(17-2)8-12(15)18-11/h8,10-11,13-14,16H,3-7H2,1-2H3 |
| InChI Key | OQAKOTWWJUZJNV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H22O5 |
| Molecular Weight | 258.31 g/mol |
| Exact Mass | 258.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8681 | 86.81% |
| Caco-2 | + | 0.6851 | 68.51% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7523 | 75.23% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9095 | 90.95% |
| OATP1B3 inhibitior | + | 0.9099 | 90.99% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7753 | 77.53% |
| P-glycoprotein inhibitior | - | 0.9047 | 90.47% |
| P-glycoprotein substrate | - | 0.6151 | 61.51% |
| CYP3A4 substrate | + | 0.5384 | 53.84% |
| CYP2C9 substrate | - | 0.6336 | 63.36% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | - | 0.8033 | 80.33% |
| CYP2C9 inhibition | - | 0.9107 | 91.07% |
| CYP2C19 inhibition | - | 0.6384 | 63.84% |
| CYP2D6 inhibition | - | 0.8849 | 88.49% |
| CYP1A2 inhibition | - | 0.8355 | 83.55% |
| CYP2C8 inhibition | - | 0.9074 | 90.74% |
| CYP inhibitory promiscuity | - | 0.9418 | 94.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7419 | 74.19% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.8884 | 88.84% |
| Skin irritation | - | 0.7056 | 70.56% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4640 | 46.40% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5602 | 56.02% |
| skin sensitisation | - | 0.8155 | 81.55% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4675 | 46.75% |
| Acute Oral Toxicity (c) | III | 0.4744 | 47.44% |
| Estrogen receptor binding | + | 0.6196 | 61.96% |
| Androgen receptor binding | - | 0.4854 | 48.54% |
| Thyroid receptor binding | - | 0.5176 | 51.76% |
| Glucocorticoid receptor binding | + | 0.7762 | 77.62% |
| Aromatase binding | - | 0.6941 | 69.41% |
| PPAR gamma | - | 0.5346 | 53.46% |
| Honey bee toxicity | - | 0.9436 | 94.36% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5072 | 50.72% |
| Fish aquatic toxicity | + | 0.8901 | 89.01% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.66% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.27% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.33% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.65% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.92% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.27% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.71% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.58% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.31% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.87% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.84% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.74% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.18% | 99.23% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.66% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.49% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.10% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162954092 |
| LOTUS | LTS0088333 |
| wikiData | Q104193608 |