4-Ethylcatechol
| Internal ID | b630e74a-4f66-4a27-bc7d-b0bfa723db48 |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | 4-ethylbenzene-1,2-diol |
| SMILES (Canonical) | CCC1=CC(=C(C=C1)O)O |
| SMILES (Isomeric) | CCC1=CC(=C(C=C1)O)O |
| InChI | InChI=1S/C8H10O2/c1-2-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3 |
| InChI Key | HFLGBNBLMBSXEM-UHFFFAOYSA-N |
| Popularity | 101 references in papers |
| Molecular Formula | C8H10O2 |
| Molecular Weight | 138.16 g/mol |
| Exact Mass | 138.068079557 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 4-ethylbenzene-1,2-diol |
| 1124-39-6 |
| 4-Ethylpyrocatechol |
| 4-Ethyl-1,2-benzenediol |
| 1,2-Benzenediol, 4-ethyl- |
| 574JV8BYR2 |
| CHEMBL1276241 |
| Benzenediol, 4-ethyl- |
| 3,4-Dihydroxyethylbenzene |
| UNII-574JV8BYR2 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | + | 0.7796 | 77.96% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8521 | 85.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9493 | 94.93% |
| OATP1B3 inhibitior | + | 0.9599 | 95.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9566 | 95.66% |
| P-glycoprotein inhibitior | - | 0.9826 | 98.26% |
| P-glycoprotein substrate | - | 0.9725 | 97.25% |
| CYP3A4 substrate | - | 0.7724 | 77.24% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | + | 0.3709 | 37.09% |
| CYP3A4 inhibition | - | 0.8624 | 86.24% |
| CYP2C9 inhibition | - | 0.5285 | 52.85% |
| CYP2C19 inhibition | - | 0.6839 | 68.39% |
| CYP2D6 inhibition | - | 0.8731 | 87.31% |
| CYP1A2 inhibition | - | 0.6206 | 62.06% |
| CYP2C8 inhibition | - | 0.8628 | 86.28% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6208 | 62.08% |
| Carcinogenicity (trinary) | Non-required | 0.4929 | 49.29% |
| Eye corrosion | + | 0.8638 | 86.38% |
| Eye irritation | + | 0.9940 | 99.40% |
| Skin irritation | + | 0.7997 | 79.97% |
| Skin corrosion | + | 0.9366 | 93.66% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6724 | 67.24% |
| Micronuclear | - | 0.5841 | 58.41% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.9529 | 95.29% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5308 | 53.08% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8309 | 83.09% |
| Acute Oral Toxicity (c) | III | 0.5600 | 56.00% |
| Estrogen receptor binding | - | 0.6659 | 66.59% |
| Androgen receptor binding | + | 0.5997 | 59.97% |
| Thyroid receptor binding | - | 0.8001 | 80.01% |
| Glucocorticoid receptor binding | - | 0.7557 | 75.57% |
| Aromatase binding | - | 0.8243 | 82.43% |
| PPAR gamma | - | 0.8402 | 84.02% |
| Honey bee toxicity | - | 0.9484 | 94.84% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8555 | 85.55% |
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 | 94.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.60% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.12% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.44% | 91.49% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.99% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.71% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.16% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.14% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.14% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.63% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.77% | 93.65% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.10% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 70761 |
| LOTUS | LTS0180197 |
| wikiData | Q27261467 |