(7-hydroxy-2-methyl-6,10-dioxo-3,7,8,9-tetrahydro-2H-oxecin-3-yl) but-2-enoate
| Internal ID | cf2ff1dd-6225-4773-9829-4a9566bc1a71 |
| Taxonomy | Organoheterocyclic compounds > Oxocins |
| IUPAC Name | (7-hydroxy-2-methyl-6,10-dioxo-3,7,8,9-tetrahydro-2H-oxecin-3-yl) but-2-enoate |
| SMILES (Canonical) | CC=CC(=O)OC1C=CC(=O)C(CCC(=O)OC1C)O |
| SMILES (Isomeric) | CC=CC(=O)OC1C=CC(=O)C(CCC(=O)OC1C)O |
| InChI | InChI=1S/C14H18O6/c1-3-4-13(17)20-12-7-5-10(15)11(16)6-8-14(18)19-9(12)2/h3-5,7,9,11-12,16H,6,8H2,1-2H3 |
| InChI Key | GKYMOCGFYKKSSG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18O6 |
| Molecular Weight | 282.29 g/mol |
| Exact Mass | 282.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.69 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9421 | 94.21% |
| Caco-2 | - | 0.5621 | 56.21% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7777 | 77.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8523 | 85.23% |
| OATP1B3 inhibitior | + | 0.9573 | 95.73% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6617 | 66.17% |
| P-glycoprotein inhibitior | - | 0.8948 | 89.48% |
| P-glycoprotein substrate | - | 0.7843 | 78.43% |
| CYP3A4 substrate | + | 0.5447 | 54.47% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8994 | 89.94% |
| CYP3A4 inhibition | - | 0.9079 | 90.79% |
| CYP2C9 inhibition | - | 0.9664 | 96.64% |
| CYP2C19 inhibition | - | 0.9472 | 94.72% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | - | 0.8104 | 81.04% |
| CYP inhibitory promiscuity | - | 0.9825 | 98.25% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8871 | 88.71% |
| Carcinogenicity (trinary) | Non-required | 0.6562 | 65.62% |
| Eye corrosion | - | 0.8859 | 88.59% |
| Eye irritation | - | 0.9696 | 96.96% |
| Skin irritation | - | 0.6246 | 62.46% |
| Skin corrosion | - | 0.8167 | 81.67% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4265 | 42.65% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7722 | 77.22% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6640 | 66.40% |
| Acute Oral Toxicity (c) | III | 0.5876 | 58.76% |
| Estrogen receptor binding | + | 0.5704 | 57.04% |
| Androgen receptor binding | - | 0.7285 | 72.85% |
| Thyroid receptor binding | - | 0.7904 | 79.04% |
| Glucocorticoid receptor binding | + | 0.5512 | 55.12% |
| Aromatase binding | - | 0.6075 | 60.75% |
| PPAR gamma | - | 0.8284 | 82.84% |
| Honey bee toxicity | - | 0.8921 | 89.21% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.5492 | 54.92% |
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 | 93.98% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.06% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.56% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.63% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.98% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.31% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.35% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.45% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.05% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 73192218 |
| LOTUS | LTS0148095 |
| wikiData | Q105010512 |