(7-Hydroxy-2-methyl-10-oxo-2,3,4,7-tetrahydrooxecin-4-yl) acetate
| Internal ID | 52ab1b14-e97f-4a0f-896e-2b3040c8a2d7 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | (7-hydroxy-2-methyl-10-oxo-2,3,4,7-tetrahydrooxecin-4-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O5/c1-8-7-11(17-9(2)13)5-3-10(14)4-6-12(15)16-8/h3-6,8,10-11,14H,7H2,1-2H3 |
| InChI Key | FOGLINAQDGTJSF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O5 |
| Molecular Weight | 240.25 g/mol |
| Exact Mass | 240.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9650 | 96.50% |
| Caco-2 | + | 0.5183 | 51.83% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6592 | 65.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8891 | 88.91% |
| OATP1B3 inhibitior | + | 0.9622 | 96.22% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9397 | 93.97% |
| P-glycoprotein inhibitior | - | 0.9668 | 96.68% |
| P-glycoprotein substrate | - | 0.9002 | 90.02% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9000 | 90.00% |
| CYP3A4 inhibition | - | 0.7848 | 78.48% |
| CYP2C9 inhibition | - | 0.9130 | 91.30% |
| CYP2C19 inhibition | - | 0.9133 | 91.33% |
| CYP2D6 inhibition | - | 0.9548 | 95.48% |
| CYP1A2 inhibition | - | 0.8712 | 87.12% |
| CYP2C8 inhibition | - | 0.9659 | 96.59% |
| CYP inhibitory promiscuity | - | 0.9696 | 96.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7714 | 77.14% |
| Carcinogenicity (trinary) | Non-required | 0.5740 | 57.40% |
| Eye corrosion | - | 0.7703 | 77.03% |
| Eye irritation | - | 0.8081 | 80.81% |
| Skin irritation | - | 0.6709 | 67.09% |
| Skin corrosion | - | 0.8606 | 86.06% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6999 | 69.99% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5732 | 57.32% |
| skin sensitisation | - | 0.7161 | 71.61% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5808 | 58.08% |
| Acute Oral Toxicity (c) | III | 0.4364 | 43.64% |
| Estrogen receptor binding | - | 0.5915 | 59.15% |
| Androgen receptor binding | - | 0.7769 | 77.69% |
| Thyroid receptor binding | - | 0.7719 | 77.19% |
| Glucocorticoid receptor binding | - | 0.6839 | 68.39% |
| Aromatase binding | - | 0.7335 | 73.35% |
| PPAR gamma | - | 0.8265 | 82.65% |
| Honey bee toxicity | - | 0.7840 | 78.40% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7075 | 70.75% |
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 | 94.56% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.49% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.37% | 96.09% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 90.31% | 87.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.41% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.35% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.32% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.79% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.15% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.73% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.65% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.99% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.38% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.13% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162816175 |
| LOTUS | LTS0252140 |
| wikiData | Q104166622 |