(2-Methyl-5-oxofuran-2-yl)methyl acetate
| Internal ID | 097dd37a-6383-4c20-8bcd-64626981e49c |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (2-methyl-5-oxofuran-2-yl)methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(C=CC(=O)O1)C |
| SMILES (Isomeric) | CC(=O)OCC1(C=CC(=O)O1)C |
| InChI | InChI=1S/C8H10O4/c1-6(9)11-5-8(2)4-3-7(10)12-8/h3-4H,5H2,1-2H3 |
| InChI Key | SMQKAULSDWQFJM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H10O4 |
| Molecular Weight | 170.16 g/mol |
| Exact Mass | 170.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.42 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9798 | 97.98% |
| Caco-2 | + | 0.7395 | 73.95% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7760 | 77.60% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.8958 | 89.58% |
| OATP1B3 inhibitior | + | 0.9293 | 92.93% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7540 | 75.40% |
| P-glycoprotein inhibitior | - | 0.9806 | 98.06% |
| P-glycoprotein substrate | - | 0.9570 | 95.70% |
| CYP3A4 substrate | - | 0.5213 | 52.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9030 | 90.30% |
| CYP3A4 inhibition | - | 0.9137 | 91.37% |
| CYP2C9 inhibition | - | 0.9098 | 90.98% |
| CYP2C19 inhibition | - | 0.8923 | 89.23% |
| CYP2D6 inhibition | - | 0.9401 | 94.01% |
| CYP1A2 inhibition | - | 0.8156 | 81.56% |
| CYP2C8 inhibition | - | 0.8837 | 88.37% |
| CYP inhibitory promiscuity | - | 0.8514 | 85.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8444 | 84.44% |
| Carcinogenicity (trinary) | Non-required | 0.5669 | 56.69% |
| Eye corrosion | - | 0.8733 | 87.33% |
| Eye irritation | + | 0.9424 | 94.24% |
| Skin irritation | - | 0.7079 | 70.79% |
| Skin corrosion | - | 0.9078 | 90.78% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7901 | 79.01% |
| Micronuclear | - | 0.6726 | 67.26% |
| Hepatotoxicity | + | 0.5809 | 58.09% |
| skin sensitisation | + | 0.5860 | 58.60% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.7137 | 71.37% |
| Acute Oral Toxicity (c) | III | 0.5429 | 54.29% |
| Estrogen receptor binding | - | 0.8595 | 85.95% |
| Androgen receptor binding | - | 0.8075 | 80.75% |
| Thyroid receptor binding | - | 0.9154 | 91.54% |
| Glucocorticoid receptor binding | - | 0.8482 | 84.82% |
| Aromatase binding | - | 0.7939 | 79.39% |
| PPAR gamma | - | 0.8236 | 82.36% |
| Honey bee toxicity | - | 0.9510 | 95.10% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6250 | 62.50% |
| Fish aquatic toxicity | + | 0.8550 | 85.50% |
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 | 95.75% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.52% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.45% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.59% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.83% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.52% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.99% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.04% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.84% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.14% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21577270 |
| LOTUS | LTS0267794 |
| wikiData | Q105256104 |