3-(1-Benzofuran-4-yl)-2-methyloxirane-2-carboxylic acid
| Internal ID | 9a2add7b-10fa-4495-a4f6-aae4fdfcc506 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 3-(1-benzofuran-4-yl)-2-methyloxirane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H10O4/c1-12(11(13)14)10(16-12)8-3-2-4-9-7(8)5-6-15-9/h2-6,10H,1H3,(H,13,14) |
| InChI Key | BLTUQSGOHUNJDE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H10O4 |
| Molecular Weight | 218.20 g/mol |
| Exact Mass | 218.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 63.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9773 | 97.73% |
| Caco-2 | + | 0.5469 | 54.69% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6861 | 68.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9289 | 92.89% |
| OATP1B3 inhibitior | + | 0.9274 | 92.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8601 | 86.01% |
| P-glycoprotein inhibitior | - | 0.9610 | 96.10% |
| P-glycoprotein substrate | - | 0.8109 | 81.09% |
| CYP3A4 substrate | + | 0.5376 | 53.76% |
| CYP2C9 substrate | + | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8646 | 86.46% |
| CYP3A4 inhibition | - | 0.7427 | 74.27% |
| CYP2C9 inhibition | - | 0.8059 | 80.59% |
| CYP2C19 inhibition | - | 0.8381 | 83.81% |
| CYP2D6 inhibition | - | 0.9607 | 96.07% |
| CYP1A2 inhibition | - | 0.7458 | 74.58% |
| CYP2C8 inhibition | + | 0.5587 | 55.87% |
| CYP inhibitory promiscuity | - | 0.8651 | 86.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.4755 | 47.55% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.6839 | 68.39% |
| Skin irritation | - | 0.6029 | 60.29% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6370 | 63.70% |
| Micronuclear | + | 0.6501 | 65.01% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7505 | 75.05% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5906 | 59.06% |
| Acute Oral Toxicity (c) | III | 0.6091 | 60.91% |
| Estrogen receptor binding | - | 0.5823 | 58.23% |
| Androgen receptor binding | + | 0.5594 | 55.94% |
| Thyroid receptor binding | - | 0.8102 | 81.02% |
| Glucocorticoid receptor binding | - | 0.6034 | 60.34% |
| Aromatase binding | - | 0.5461 | 54.61% |
| PPAR gamma | + | 0.5897 | 58.97% |
| Honey bee toxicity | - | 0.9383 | 93.83% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9135 | 91.35% |
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 | 96.73% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.08% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.47% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.42% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.89% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.70% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.68% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.48% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.42% | 85.14% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 80.68% | 92.51% |
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 | 163047468 |
| LOTUS | LTS0102907 |
| wikiData | Q104938161 |