Ethyl 2,4-dihydroxy-3,6-dimethylbenzoate
| Internal ID | 00bd0147-4079-4c88-a583-3d563520848e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | ethyl 2,4-dihydroxy-3,6-dimethylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O4/c1-4-15-11(14)9-6(2)5-8(12)7(3)10(9)13/h5,12-13H,4H2,1-3H3 |
| InChI Key | VJLLNFDLMWPNBN-UHFFFAOYSA-N |
| Popularity | 8 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 |
| 31581-32-5 |
| Ethyl atrarate |
| EthylAtrarate |
| NRI9NKP97H |
| EINECS 250-716-4 |
| UNII-NRI9NKP97H |
| METHYLORSELLINIC ACID, ETHYL ESTER |
| Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, ethyl ester |
| KBio1_001277 |
| Spectrum_000280 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9738 | 97.38% |
| Caco-2 | + | 0.8577 | 85.77% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.9079 | 90.79% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.9413 | 94.13% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8629 | 86.29% |
| P-glycoprotein inhibitior | - | 0.9446 | 94.46% |
| P-glycoprotein substrate | - | 0.9662 | 96.62% |
| CYP3A4 substrate | - | 0.5669 | 56.69% |
| 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 | - | 0.7561 | 75.61% |
| 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 | + | 0.9579 | 95.79% |
| Skin irritation | - | 0.6685 | 66.85% |
| Skin corrosion | - | 0.9674 | 96.74% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7058 | 70.58% |
| Micronuclear | - | 0.6326 | 63.26% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.5365 | 53.65% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.5523 | 55.23% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7993 | 79.93% |
| Acute Oral Toxicity (c) | III | 0.8300 | 83.00% |
| Estrogen receptor binding | + | 0.7980 | 79.80% |
| Androgen receptor binding | - | 0.4846 | 48.46% |
| Thyroid receptor binding | - | 0.6951 | 69.51% |
| Glucocorticoid receptor binding | - | 0.7401 | 74.01% |
| Aromatase binding | - | 0.6026 | 60.26% |
| PPAR gamma | - | 0.6898 | 68.98% |
| Honey bee toxicity | - | 0.9785 | 97.85% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.94% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.72% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.42% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.22% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.21% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.08% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.67% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.49% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.37% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.45% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.41% | 99.17% |
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 | 3084545 |
| LOTUS | LTS0072056 |
| wikiData | Q27195188 |