1-(2',4'-Dihydroxy-5'-methyl-3'-methylsulfanylmethylphenyl)ethanone
| Internal ID | dc722669-0fc7-4de1-90ea-cc142028a56b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-[2,4-dihydroxy-5-methyl-3-(methylsulfanylmethyl)phenyl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O3S/c1-6-4-8(7(2)12)11(14)9(5-15-3)10(6)13/h4,13-14H,5H2,1-3H3 |
| InChI Key | BEWHJXXDZIMOAV-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H14O3S |
| Molecular Weight | 226.29 g/mol |
| Exact Mass | 226.06636548 g/mol |
| Topological Polar Surface Area (TPSA) | 82.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.47 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | + | 0.7204 | 72.04% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8672 | 86.72% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.7954 | 79.54% |
| OATP1B3 inhibitior | + | 0.9319 | 93.19% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8828 | 88.28% |
| P-glycoprotein inhibitior | - | 0.9254 | 92.54% |
| P-glycoprotein substrate | - | 0.9240 | 92.40% |
| CYP3A4 substrate | - | 0.6326 | 63.26% |
| CYP2C9 substrate | - | 0.7992 | 79.92% |
| CYP2D6 substrate | - | 0.8439 | 84.39% |
| CYP3A4 inhibition | - | 0.8382 | 83.82% |
| CYP2C9 inhibition | - | 0.8709 | 87.09% |
| CYP2C19 inhibition | - | 0.7976 | 79.76% |
| CYP2D6 inhibition | - | 0.8842 | 88.42% |
| CYP1A2 inhibition | + | 0.5717 | 57.17% |
| CYP2C8 inhibition | - | 0.7815 | 78.15% |
| CYP inhibitory promiscuity | - | 0.8293 | 82.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7223 | 72.23% |
| Carcinogenicity (trinary) | Non-required | 0.7420 | 74.20% |
| Eye corrosion | - | 0.8278 | 82.78% |
| Eye irritation | + | 0.9384 | 93.84% |
| Skin irritation | - | 0.6951 | 69.51% |
| Skin corrosion | - | 0.9019 | 90.19% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7600 | 76.00% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.6348 | 63.48% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7283 | 72.83% |
| Acute Oral Toxicity (c) | III | 0.7386 | 73.86% |
| Estrogen receptor binding | - | 0.5810 | 58.10% |
| Androgen receptor binding | - | 0.6340 | 63.40% |
| Thyroid receptor binding | - | 0.6853 | 68.53% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7156 | 71.56% |
| PPAR gamma | - | 0.5499 | 54.99% |
| Honey bee toxicity | - | 0.9494 | 94.94% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9259 | 92.59% |
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 | 92.90% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.83% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.82% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.47% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.37% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.34% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.39% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.12% | 89.34% |
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 | 139585026 |
| LOTUS | LTS0036042 |
| wikiData | Q77381157 |