s-Methyl 2,4-dihydroxy-5-(3-hydroxybutyl)-3,6-dimethylbenzenecarbothioate
| Internal ID | d3252bb0-48bb-4ec4-b826-eaa856ca7bbd |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | S-methyl 2,4-dihydroxy-5-(3-hydroxybutyl)-3,6-dimethylbenzenecarbothioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O4S/c1-7(15)5-6-10-8(2)11(14(18)19-4)13(17)9(3)12(10)16/h7,15-17H,5-6H2,1-4H3 |
| InChI Key | YIKHKZNDXADDGL-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C14H20O4S |
| Molecular Weight | 284.37 g/mol |
| Exact Mass | 284.10823029 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 126651-92-1 |
| 6-Acetyl-4-(3-hydroxybutyl)-2-methyl-5-methylthioresorcinol |
| s-methyl 2,4-dihydroxy-5-(3-hydroxybutyl)-3,6-dimethylbenzenecarbothioate |
| DTXSID00925648 |
| Ethanone, 1-(2,4-dihydroxy-5-(3-hydroxybutyl)-3-methyl-6-(methylthio)phenyl)- |
| S-Methyl 2,4-dihydroxy-5-(3-hydroxybutyl)-3,6-dimethylbenzene-1-carbothioate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9652 | 96.52% |
| Caco-2 | + | 0.6837 | 68.37% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7042 | 70.42% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.7806 | 78.06% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8492 | 84.92% |
| P-glycoprotein inhibitior | - | 0.9228 | 92.28% |
| P-glycoprotein substrate | - | 0.8070 | 80.70% |
| CYP3A4 substrate | - | 0.5368 | 53.68% |
| CYP2C9 substrate | + | 0.5527 | 55.27% |
| CYP2D6 substrate | - | 0.8207 | 82.07% |
| CYP3A4 inhibition | + | 0.5565 | 55.65% |
| CYP2C9 inhibition | - | 0.7350 | 73.50% |
| CYP2C19 inhibition | - | 0.6401 | 64.01% |
| CYP2D6 inhibition | - | 0.8372 | 83.72% |
| CYP1A2 inhibition | + | 0.5743 | 57.43% |
| CYP2C8 inhibition | - | 0.9354 | 93.54% |
| CYP inhibitory promiscuity | - | 0.7353 | 73.53% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7811 | 78.11% |
| Carcinogenicity (trinary) | Non-required | 0.7600 | 76.00% |
| Eye corrosion | - | 0.9717 | 97.17% |
| Eye irritation | + | 0.8881 | 88.81% |
| Skin irritation | - | 0.6336 | 63.36% |
| Skin corrosion | - | 0.8513 | 85.13% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5690 | 56.90% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6031 | 60.31% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7194 | 71.94% |
| Acute Oral Toxicity (c) | III | 0.6521 | 65.21% |
| Estrogen receptor binding | + | 0.5279 | 52.79% |
| Androgen receptor binding | + | 0.5935 | 59.35% |
| Thyroid receptor binding | + | 0.6748 | 67.48% |
| Glucocorticoid receptor binding | + | 0.6860 | 68.60% |
| Aromatase binding | - | 0.7137 | 71.37% |
| PPAR gamma | + | 0.6556 | 65.56% |
| Honey bee toxicity | - | 0.9383 | 93.83% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6051 | 60.51% |
| Fish aquatic toxicity | + | 0.9423 | 94.23% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.18% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.29% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.56% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.45% | 93.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.38% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.12% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.24% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.48% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.26% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.84% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.61% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 164225 |
| LOTUS | LTS0004207 |
| wikiData | Q82900045 |