S-methyl 4-hydroxy-2-(2-hydroxypropan-2-yl)-6-methyl-2,3-dihydro-1-benzofuran-5-carbothioate
| Internal ID | fb64d0cf-28d4-40c5-8de0-a85cfc150636 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | S-methyl 4-hydroxy-2-(2-hydroxypropan-2-yl)-6-methyl-2,3-dihydro-1-benzofuran-5-carbothioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O4S/c1-7-5-9-8(6-10(18-9)14(2,3)17)12(15)11(7)13(16)19-4/h5,10,15,17H,6H2,1-4H3 |
| InChI Key | XNHRCIFHGUQRMX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18O4S |
| Molecular Weight | 282.36 g/mol |
| Exact Mass | 282.09258022 g/mol |
| Topological Polar Surface Area (TPSA) | 92.10 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.5465 | 54.65% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6931 | 69.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9176 | 91.76% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8370 | 83.70% |
| P-glycoprotein inhibitior | - | 0.9232 | 92.32% |
| P-glycoprotein substrate | - | 0.8438 | 84.38% |
| CYP3A4 substrate | + | 0.5271 | 52.71% |
| CYP2C9 substrate | - | 0.5835 | 58.35% |
| CYP2D6 substrate | - | 0.8208 | 82.08% |
| CYP3A4 inhibition | - | 0.8009 | 80.09% |
| CYP2C9 inhibition | - | 0.8418 | 84.18% |
| CYP2C19 inhibition | - | 0.7115 | 71.15% |
| CYP2D6 inhibition | - | 0.8865 | 88.65% |
| CYP1A2 inhibition | + | 0.6468 | 64.68% |
| CYP2C8 inhibition | - | 0.6468 | 64.68% |
| CYP inhibitory promiscuity | - | 0.7589 | 75.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5791 | 57.91% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | + | 0.7471 | 74.71% |
| Skin irritation | - | 0.6847 | 68.47% |
| Skin corrosion | - | 0.8859 | 88.59% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6051 | 60.51% |
| Micronuclear | - | 0.5341 | 53.41% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7157 | 71.57% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6970 | 69.70% |
| Acute Oral Toxicity (c) | III | 0.6031 | 60.31% |
| Estrogen receptor binding | + | 0.7221 | 72.21% |
| Androgen receptor binding | - | 0.6056 | 60.56% |
| Thyroid receptor binding | + | 0.6842 | 68.42% |
| Glucocorticoid receptor binding | - | 0.4897 | 48.97% |
| Aromatase binding | - | 0.6036 | 60.36% |
| PPAR gamma | + | 0.8358 | 83.58% |
| Honey bee toxicity | - | 0.9245 | 92.45% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9305 | 93.05% |
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 | 98.07% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.59% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.62% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.14% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.02% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.85% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.47% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.02% | 93.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.45% | 90.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.07% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.46% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162893016 |
| LOTUS | LTS0121807 |
| wikiData | Q104201163 |