Ethyl 2,4-dihydroxy-5,6-dimethylbenzoate
| Internal ID | 42048bb5-6997-48b7-afd4-71b09efd29a5 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | ethyl 4,6-dihydroxy-2,3-dimethylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O4/c1-4-15-11(14)10-7(3)6(2)8(12)5-9(10)13/h5,12-13H,4H2,1-3H3 |
| InChI Key | OGNOLMYPLBZLBQ-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C11H14O4 |
| Molecular Weight | 210.23 g/mol |
| Exact Mass | 210.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| ethyl 5-methylorsellinate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9738 | 97.38% |
| Caco-2 | + | 0.8223 | 82.23% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.9079 | 90.79% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9223 | 92.23% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8861 | 88.61% |
| P-glycoprotein inhibitior | - | 0.9504 | 95.04% |
| P-glycoprotein substrate | - | 0.9769 | 97.69% |
| CYP3A4 substrate | - | 0.6098 | 60.98% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.7391 | 73.91% |
| CYP2C19 inhibition | - | 0.6248 | 62.48% |
| CYP2D6 inhibition | - | 0.9359 | 93.59% |
| CYP1A2 inhibition | - | 0.5748 | 57.48% |
| CYP2C8 inhibition | - | 0.8245 | 82.45% |
| CYP inhibitory promiscuity | - | 0.6268 | 62.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7260 | 72.60% |
| Carcinogenicity (trinary) | Non-required | 0.7920 | 79.20% |
| Eye corrosion | - | 0.9621 | 96.21% |
| Eye irritation | + | 0.9412 | 94.12% |
| Skin irritation | - | 0.6685 | 66.85% |
| Skin corrosion | - | 0.9674 | 96.74% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6924 | 69.24% |
| Micronuclear | - | 0.6326 | 63.26% |
| Hepatotoxicity | + | 0.6178 | 61.78% |
| skin sensitisation | - | 0.5365 | 53.65% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.5523 | 55.23% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6680 | 66.80% |
| Acute Oral Toxicity (c) | III | 0.8300 | 83.00% |
| Estrogen receptor binding | + | 0.7892 | 78.92% |
| Androgen receptor binding | + | 0.6229 | 62.29% |
| Thyroid receptor binding | - | 0.6623 | 66.23% |
| Glucocorticoid receptor binding | - | 0.7243 | 72.43% |
| Aromatase binding | - | 0.6102 | 61.02% |
| PPAR gamma | - | 0.7865 | 78.65% |
| Honey bee toxicity | - | 0.9777 | 97.77% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6455 | 64.55% |
| Fish aquatic toxicity | + | 0.9661 | 96.61% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.87% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.12% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.40% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.90% | 93.65% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.94% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.85% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.54% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.55% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.42% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.39% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.34% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 83668779 |
| LOTUS | LTS0104697 |
| wikiData | Q77521619 |