6-(1,2-Dihydroxyheptyl)-4-methoxypyran-2-one
| Internal ID | 2dd25117-b40d-4865-8dc6-e0cbb96684cb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 6-(1,2-dihydroxyheptyl)-4-methoxypyran-2-one |
| SMILES (Canonical) | CCCCCC(C(C1=CC(=CC(=O)O1)OC)O)O |
| SMILES (Isomeric) | CCCCCC(C(C1=CC(=CC(=O)O1)OC)O)O |
| InChI | InChI=1S/C13H20O5/c1-3-4-5-6-10(14)13(16)11-7-9(17-2)8-12(15)18-11/h7-8,10,13-14,16H,3-6H2,1-2H3 |
| InChI Key | JSXSFKUJRDZOID-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H20O5 |
| Molecular Weight | 256.29 g/mol |
| Exact Mass | 256.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8634 | 86.34% |
| Caco-2 | + | 0.6469 | 64.69% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7752 | 77.52% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.9055 | 90.55% |
| OATP1B3 inhibitior | + | 0.8761 | 87.61% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7776 | 77.76% |
| P-glycoprotein inhibitior | - | 0.8987 | 89.87% |
| P-glycoprotein substrate | - | 0.7830 | 78.30% |
| CYP3A4 substrate | - | 0.5515 | 55.15% |
| CYP2C9 substrate | - | 0.5914 | 59.14% |
| CYP2D6 substrate | - | 0.8387 | 83.87% |
| CYP3A4 inhibition | - | 0.7188 | 71.88% |
| CYP2C9 inhibition | - | 0.8603 | 86.03% |
| CYP2C19 inhibition | - | 0.6504 | 65.04% |
| CYP2D6 inhibition | - | 0.8723 | 87.23% |
| CYP1A2 inhibition | - | 0.7507 | 75.07% |
| CYP2C8 inhibition | - | 0.8770 | 87.70% |
| CYP inhibitory promiscuity | - | 0.9233 | 92.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6973 | 69.73% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.8585 | 85.85% |
| Skin irritation | - | 0.7069 | 70.69% |
| Skin corrosion | - | 0.9082 | 90.82% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5693 | 56.93% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6268 | 62.68% |
| skin sensitisation | - | 0.8141 | 81.41% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6391 | 63.91% |
| Acute Oral Toxicity (c) | III | 0.6927 | 69.27% |
| Estrogen receptor binding | + | 0.7650 | 76.50% |
| Androgen receptor binding | + | 0.6735 | 67.35% |
| Thyroid receptor binding | - | 0.5410 | 54.10% |
| Glucocorticoid receptor binding | + | 0.8282 | 82.82% |
| Aromatase binding | - | 0.6488 | 64.88% |
| PPAR gamma | + | 0.6475 | 64.75% |
| Honey bee toxicity | - | 0.9728 | 97.28% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5328 | 53.28% |
| Fish aquatic toxicity | + | 0.8396 | 83.96% |
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 | 97.62% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.70% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.32% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.77% | 92.08% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.65% | 93.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.50% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.15% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.30% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.47% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.61% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.96% | 90.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.56% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.58% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.13% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163065174 |
| LOTUS | LTS0139108 |
| wikiData | Q104169845 |