Ethyl 2,5-dihydroxyphenylacetate
| Internal ID | 12dce0cc-79d8-4070-921e-5d9245e984dc |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Hydroquinones |
| IUPAC Name | ethyl 2-(2,5-dihydroxyphenyl)acetate |
| SMILES (Canonical) | CCOC(=O)CC1=C(C=CC(=C1)O)O |
| SMILES (Isomeric) | CCOC(=O)CC1=C(C=CC(=C1)O)O |
| InChI | InChI=1S/C10H12O4/c1-2-14-10(13)6-7-5-8(11)3-4-9(7)12/h3-5,11-12H,2,6H2,1H3 |
| InChI Key | QTMILHTUDCGNJF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12O4 |
| Molecular Weight | 196.20 g/mol |
| Exact Mass | 196.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.20 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| ethyl homogentisate |
| NSC168524 |
| DTXSID90304968 |
| ethyl (2,5-dihydroxyphenyl)acetate |
| AKOS024323761 |
| NSC-168524 |
| ETHYL 2,5-DIHYDROXYPHENYLACETATE |
| 2,5-Dihydroxyphenylacetic acid ethyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9832 | 98.32% |
| Caco-2 | + | 0.5233 | 52.33% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.9631 | 96.31% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.9375 | 93.75% |
| OATP1B3 inhibitior | + | 0.9515 | 95.15% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9424 | 94.24% |
| P-glycoprotein inhibitior | - | 0.9879 | 98.79% |
| P-glycoprotein substrate | - | 0.9780 | 97.80% |
| CYP3A4 substrate | - | 0.6032 | 60.32% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8168 | 81.68% |
| CYP3A4 inhibition | - | 0.8580 | 85.80% |
| CYP2C9 inhibition | - | 0.6960 | 69.60% |
| CYP2C19 inhibition | - | 0.6443 | 64.43% |
| CYP2D6 inhibition | - | 0.9302 | 93.02% |
| CYP1A2 inhibition | - | 0.6214 | 62.14% |
| CYP2C8 inhibition | - | 0.5964 | 59.64% |
| CYP inhibitory promiscuity | - | 0.6670 | 66.70% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7543 | 75.43% |
| Carcinogenicity (trinary) | Non-required | 0.6486 | 64.86% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | + | 0.9826 | 98.26% |
| Skin irritation | - | 0.7253 | 72.53% |
| Skin corrosion | - | 0.9673 | 96.73% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6780 | 67.80% |
| Micronuclear | - | 0.7282 | 72.82% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6672 | 66.72% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5825 | 58.25% |
| Acute Oral Toxicity (c) | III | 0.8412 | 84.12% |
| Estrogen receptor binding | + | 0.7140 | 71.40% |
| Androgen receptor binding | - | 0.6092 | 60.92% |
| Thyroid receptor binding | - | 0.8306 | 83.06% |
| Glucocorticoid receptor binding | + | 0.6517 | 65.17% |
| Aromatase binding | - | 0.7208 | 72.08% |
| PPAR gamma | - | 0.6670 | 66.70% |
| Honey bee toxicity | - | 0.9626 | 96.26% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5955 | 59.55% |
| Fish aquatic toxicity | + | 0.9800 | 98.00% |
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 | 92.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.81% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.72% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.57% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.88% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.51% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.44% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.42% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.65% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.75% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.17% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.68% | 91.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.19% | 99.15% |
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compound!
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