(2R)-2-hydroxy-2,4-dimethyl-1-benzofuran-3-one
| Internal ID | 204ebfc4-aaf1-4fca-901a-85690a63d308 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (2R)-2-hydroxy-2,4-dimethyl-1-benzofuran-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H10O3/c1-6-4-3-5-7-8(6)9(11)10(2,12)13-7/h3-5,12H,1-2H3/t10-/m1/s1 |
| InChI Key | XZTWUMWIHHLFDI-SNVBAGLBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H10O3 |
| Molecular Weight | 178.18 g/mol |
| Exact Mass | 178.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.28 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.8011 | 80.11% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7550 | 75.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9487 | 94.87% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9299 | 92.99% |
| P-glycoprotein inhibitior | - | 0.9712 | 97.12% |
| P-glycoprotein substrate | - | 0.9613 | 96.13% |
| CYP3A4 substrate | - | 0.5441 | 54.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8415 | 84.15% |
| CYP3A4 inhibition | - | 0.8756 | 87.56% |
| CYP2C9 inhibition | - | 0.9263 | 92.63% |
| CYP2C19 inhibition | - | 0.8704 | 87.04% |
| CYP2D6 inhibition | - | 0.9696 | 96.96% |
| CYP1A2 inhibition | + | 0.6376 | 63.76% |
| CYP2C8 inhibition | - | 0.8302 | 83.02% |
| CYP inhibitory promiscuity | - | 0.8337 | 83.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5070 | 50.70% |
| Eye corrosion | - | 0.8200 | 82.00% |
| Eye irritation | + | 0.9113 | 91.13% |
| Skin irritation | + | 0.6756 | 67.56% |
| Skin corrosion | - | 0.8984 | 89.84% |
| Ames mutagenesis | - | 0.5324 | 53.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7174 | 71.74% |
| Micronuclear | + | 0.7459 | 74.59% |
| Hepatotoxicity | + | 0.5906 | 59.06% |
| skin sensitisation | - | 0.5365 | 53.65% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6168 | 61.68% |
| Acute Oral Toxicity (c) | III | 0.5348 | 53.48% |
| Estrogen receptor binding | - | 0.8843 | 88.43% |
| Androgen receptor binding | - | 0.6913 | 69.13% |
| Thyroid receptor binding | - | 0.7167 | 71.67% |
| Glucocorticoid receptor binding | - | 0.9386 | 93.86% |
| Aromatase binding | - | 0.8423 | 84.23% |
| PPAR gamma | - | 0.8014 | 80.14% |
| Honey bee toxicity | - | 0.9836 | 98.36% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8992 | 89.92% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.65% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.25% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.84% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.32% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.30% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.49% | 99.23% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.36% | 93.31% |
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 | 163007099 |
| LOTUS | LTS0185895 |
| wikiData | Q105345175 |