2-Ethyl-4,6-dihydroxybenzoic acid
| Internal ID | 75059375-f357-4ec9-bf58-9577c24a1f48 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 2-ethyl-4,6-dihydroxybenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H10O4/c1-2-5-3-6(10)4-7(11)8(5)9(12)13/h3-4,10-11H,2H2,1H3,(H,12,13) |
| InChI Key | NTUDHBSIWKKKMY-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C9H10O4 |
| Molecular Weight | 182.17 g/mol |
| Exact Mass | 182.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 4299-73-4 |
| Homoorsellinic acid |
| SCHEMBL15524360 |
| EN300-7465923 |
| A1-28508 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9370 | 93.70% |
| Caco-2 | + | 0.7309 | 73.09% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8782 | 87.82% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.9423 | 94.23% |
| OATP1B3 inhibitior | + | 0.9767 | 97.67% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9649 | 96.49% |
| P-glycoprotein inhibitior | - | 0.9715 | 97.15% |
| P-glycoprotein substrate | - | 0.9735 | 97.35% |
| CYP3A4 substrate | - | 0.7578 | 75.78% |
| CYP2C9 substrate | - | 0.6465 | 64.65% |
| CYP2D6 substrate | - | 0.8942 | 89.42% |
| CYP3A4 inhibition | - | 0.5412 | 54.12% |
| CYP2C9 inhibition | + | 0.5549 | 55.49% |
| CYP2C19 inhibition | - | 0.5998 | 59.98% |
| CYP2D6 inhibition | - | 0.9170 | 91.70% |
| CYP1A2 inhibition | - | 0.8574 | 85.74% |
| CYP2C8 inhibition | - | 0.8395 | 83.95% |
| CYP inhibitory promiscuity | - | 0.6133 | 61.33% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7361 | 73.61% |
| Carcinogenicity (trinary) | Non-required | 0.7976 | 79.76% |
| Eye corrosion | - | 0.8594 | 85.94% |
| Eye irritation | + | 0.9696 | 96.96% |
| Skin irritation | + | 0.7036 | 70.36% |
| Skin corrosion | - | 0.7259 | 72.59% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7243 | 72.43% |
| Micronuclear | + | 0.5359 | 53.59% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.6224 | 62.24% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.4874 | 48.74% |
| Acute Oral Toxicity (c) | III | 0.5894 | 58.94% |
| Estrogen receptor binding | - | 0.6621 | 66.21% |
| Androgen receptor binding | + | 0.6015 | 60.15% |
| Thyroid receptor binding | - | 0.8196 | 81.96% |
| Glucocorticoid receptor binding | - | 0.7755 | 77.55% |
| Aromatase binding | - | 0.7498 | 74.98% |
| PPAR gamma | - | 0.4947 | 49.47% |
| Honey bee toxicity | - | 0.9797 | 97.97% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9592 | 95.92% |
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 | 93.30% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.32% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.81% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.33% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.14% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.11% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 84.54% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.18% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.00% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.97% | 95.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.63% | 94.42% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.51% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12658774 |
| LOTUS | LTS0075825 |
| wikiData | Q75067123 |