methyl 2-(5-oxo-2H-furan-2-yl)acetate
| Internal ID | a42a39f2-187a-44c9-90e7-2cc76ebae1fe |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | methyl 2-(5-oxo-2H-furan-2-yl)acetate |
| SMILES (Canonical) | COC(=O)CC1C=CC(=O)O1 |
| SMILES (Isomeric) | COC(=O)CC1C=CC(=O)O1 |
| InChI | InChI=1S/C7H8O4/c1-10-7(9)4-5-2-3-6(8)11-5/h2-3,5H,4H2,1H3 |
| InChI Key | ZEMKELNRIHJVTH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H8O4 |
| Molecular Weight | 156.14 g/mol |
| Exact Mass | 156.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 2,5-Dihydro-2-methyl-5-oxo-2-furanacetic acid |
| 2-Furanacetic acid, 2,5-dihydro-2-methyl-5-oxo- |
| SCHEMBL21485110 |
| DTXSID50990649 |
| Methyl (5-oxo-2,5-dihydrofuran-2-yl)acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | - | 0.6880 | 68.80% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7036 | 70.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8137 | 81.37% |
| OATP1B3 inhibitior | + | 0.9614 | 96.14% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9557 | 95.57% |
| P-glycoprotein inhibitior | - | 0.9862 | 98.62% |
| P-glycoprotein substrate | - | 0.9195 | 91.95% |
| CYP3A4 substrate | - | 0.5666 | 56.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8867 | 88.67% |
| CYP3A4 inhibition | - | 0.9503 | 95.03% |
| CYP2C9 inhibition | - | 0.9113 | 91.13% |
| CYP2C19 inhibition | - | 0.7475 | 74.75% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.7353 | 73.53% |
| CYP2C8 inhibition | - | 0.9475 | 94.75% |
| CYP inhibitory promiscuity | - | 0.8355 | 83.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8628 | 86.28% |
| Carcinogenicity (trinary) | Non-required | 0.5516 | 55.16% |
| Eye corrosion | + | 0.4893 | 48.93% |
| Eye irritation | + | 0.9681 | 96.81% |
| Skin irritation | - | 0.5843 | 58.43% |
| Skin corrosion | - | 0.8066 | 80.66% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8391 | 83.91% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5273 | 52.73% |
| skin sensitisation | - | 0.8390 | 83.90% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4919 | 49.19% |
| Acute Oral Toxicity (c) | III | 0.6313 | 63.13% |
| Estrogen receptor binding | - | 0.9510 | 95.10% |
| Androgen receptor binding | - | 0.7250 | 72.50% |
| Thyroid receptor binding | - | 0.9257 | 92.57% |
| Glucocorticoid receptor binding | - | 0.8148 | 81.48% |
| Aromatase binding | - | 0.7528 | 75.28% |
| PPAR gamma | - | 0.8356 | 83.56% |
| Honey bee toxicity | - | 0.9395 | 93.95% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.3842 | 38.42% |
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 | 94.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.94% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.20% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.07% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.71% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.54% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.33% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.15% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 155376 |
| LOTUS | LTS0173267 |
| wikiData | Q82980187 |