2-[(1R)-4-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid
| Internal ID | 49bf3558-ed00-46b2-b528-c1ca765eba67 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | 2-[(1R)-4-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H8O5/c11-6-3-1-2-5-7(4-8(12)13)15-10(14)9(5)6/h1-3,7,11H,4H2,(H,12,13)/t7-/m1/s1 |
| InChI Key | JUVHLXCMFDJFQF-SSDOTTSWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H8O5 |
| Molecular Weight | 208.17 g/mol |
| Exact Mass | 208.03717335 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.08 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-[(1R)-4-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-1r-4-hydroxy-3-oxo-1h-2-benzofuran-1-ylacetic-acid.jpg "2D Structure of 2-[(1R)-4-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | - | 0.7366 | 73.66% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7267 | 72.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8895 | 88.95% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9289 | 92.89% |
| P-glycoprotein inhibitior | - | 0.9868 | 98.68% |
| P-glycoprotein substrate | - | 0.9338 | 93.38% |
| CYP3A4 substrate | - | 0.5974 | 59.74% |
| CYP2C9 substrate | - | 0.5940 | 59.40% |
| CYP2D6 substrate | - | 0.8751 | 87.51% |
| CYP3A4 inhibition | - | 0.9322 | 93.22% |
| CYP2C9 inhibition | - | 0.8894 | 88.94% |
| CYP2C19 inhibition | - | 0.9233 | 92.33% |
| CYP2D6 inhibition | - | 0.9444 | 94.44% |
| CYP1A2 inhibition | - | 0.8281 | 82.81% |
| CYP2C8 inhibition | - | 0.7550 | 75.50% |
| CYP inhibitory promiscuity | - | 0.9422 | 94.22% |
| UGT catelyzed | + | 0.6362 | 63.62% |
| Carcinogenicity (binary) | - | 0.8719 | 87.19% |
| Carcinogenicity (trinary) | Non-required | 0.5523 | 55.23% |
| Eye corrosion | - | 0.8992 | 89.92% |
| Eye irritation | + | 0.9884 | 98.84% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9422 | 94.22% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8721 | 87.21% |
| Micronuclear | + | 0.6577 | 65.77% |
| Hepatotoxicity | + | 0.7408 | 74.08% |
| skin sensitisation | - | 0.6848 | 68.48% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4562 | 45.62% |
| Acute Oral Toxicity (c) | III | 0.4521 | 45.21% |
| Estrogen receptor binding | - | 0.7853 | 78.53% |
| Androgen receptor binding | - | 0.4858 | 48.58% |
| Thyroid receptor binding | - | 0.7101 | 71.01% |
| Glucocorticoid receptor binding | - | 0.6783 | 67.83% |
| Aromatase binding | - | 0.8291 | 82.91% |
| PPAR gamma | + | 0.6034 | 60.34% |
| Honey bee toxicity | - | 0.9736 | 97.36% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.7681 | 76.81% |
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 | 97.39% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.47% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.96% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.12% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.84% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.63% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.18% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.11% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163045706 |
| LOTUS | LTS0074161 |
| wikiData | Q105135425 |