S-methyl 2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-carbothioate
| Internal ID | fa81d90e-c593-4b27-a6aa-5c5b08eb9c83 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | S-methyl 2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-carbothioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O5S/c1-7-4-9-8(12(16)11(7)13(17)20-3)5-10(19-9)14(2,18)6-15/h4,10,15-16,18H,5-6H2,1-3H3 |
| InChI Key | FVCDRTGYHXVGDK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18O5S |
| Molecular Weight | 298.36 g/mol |
| Exact Mass | 298.08749484 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9777 | 97.77% |
| Caco-2 | - | 0.5127 | 51.27% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.6082 | 60.82% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9005 | 90.05% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8592 | 85.92% |
| P-glycoprotein inhibitior | - | 0.9548 | 95.48% |
| P-glycoprotein substrate | - | 0.7229 | 72.29% |
| CYP3A4 substrate | + | 0.5243 | 52.43% |
| CYP2C9 substrate | - | 0.5895 | 58.95% |
| CYP2D6 substrate | - | 0.8330 | 83.30% |
| CYP3A4 inhibition | - | 0.5853 | 58.53% |
| CYP2C9 inhibition | - | 0.8517 | 85.17% |
| CYP2C19 inhibition | - | 0.7642 | 76.42% |
| CYP2D6 inhibition | - | 0.9191 | 91.91% |
| CYP1A2 inhibition | + | 0.5515 | 55.15% |
| CYP2C8 inhibition | - | 0.7070 | 70.70% |
| CYP inhibitory promiscuity | - | 0.8899 | 88.99% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6008 | 60.08% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.7301 | 73.01% |
| Skin irritation | - | 0.7393 | 73.93% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5831 | 58.31% |
| Micronuclear | - | 0.6719 | 67.19% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7882 | 78.82% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7011 | 70.11% |
| Acute Oral Toxicity (c) | III | 0.5603 | 56.03% |
| Estrogen receptor binding | + | 0.7234 | 72.34% |
| Androgen receptor binding | - | 0.5626 | 56.26% |
| Thyroid receptor binding | + | 0.6531 | 65.31% |
| Glucocorticoid receptor binding | + | 0.7124 | 71.24% |
| Aromatase binding | - | 0.5191 | 51.91% |
| PPAR gamma | + | 0.8486 | 84.86% |
| Honey bee toxicity | - | 0.9182 | 91.82% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9444 | 94.44% |
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 | 96.81% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.32% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.45% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.92% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.31% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.27% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.56% | 93.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.88% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.62% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.37% | 90.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.12% | 99.17% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.64% | 90.24% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.35% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.21% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.10% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162880398 |
| LOTUS | LTS0021994 |
| wikiData | Q104166808 |