Ethyl p-hydroxyphenyllactate
| Internal ID | 17a70f63-9b0e-4b6c-8641-77299420195e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | ethyl 2-hydroxy-3-(4-hydroxyphenyl)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O4/c1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8/h3-6,10,12-13H,2,7H2,1H3 |
| InChI Key | MPPNCBJETJUYAO-UHFFFAOYSA-N |
| Popularity | 2 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 | 1.50 |
| Atomic LogP (AlogP) | 0.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 62517-34-4 |
| ethyl 2-hydroxy-3-(4-hydroxyphenyl)propanoate |
| 3-(4-Hydroxyphenyl)lactic acid ethyl ester |
| Ethyl 2-hydroxy-3-(4-hydroxyphenyl)propionate |
| SCHEMBL5100527 |
| ethyl 3-(4-hydroxyphenyl)lactate |
| MPPNCBJETJUYAO-UHFFFAOYSA-N |
| AKOS018658920 |
| FS-8778 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9806 | 98.06% |
| Caco-2 | + | 0.7038 | 70.38% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.9210 | 92.10% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.9041 | 90.41% |
| OATP1B3 inhibitior | + | 0.9340 | 93.40% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8741 | 87.41% |
| P-glycoprotein inhibitior | - | 0.9879 | 98.79% |
| P-glycoprotein substrate | - | 0.9623 | 96.23% |
| CYP3A4 substrate | - | 0.5569 | 55.69% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.7824 | 78.24% |
| CYP3A4 inhibition | - | 0.9326 | 93.26% |
| CYP2C9 inhibition | - | 0.9027 | 90.27% |
| CYP2C19 inhibition | - | 0.9329 | 93.29% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.8811 | 88.11% |
| CYP2C8 inhibition | - | 0.6977 | 69.77% |
| CYP inhibitory promiscuity | - | 0.8939 | 89.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8007 | 80.07% |
| Carcinogenicity (trinary) | Non-required | 0.7101 | 71.01% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | + | 0.9203 | 92.03% |
| Skin irritation | - | 0.6603 | 66.03% |
| Skin corrosion | - | 0.9467 | 94.67% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5521 | 55.21% |
| Micronuclear | - | 0.6559 | 65.59% |
| Hepatotoxicity | - | 0.5056 | 50.56% |
| skin sensitisation | - | 0.7973 | 79.73% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6404 | 64.04% |
| Acute Oral Toxicity (c) | III | 0.7772 | 77.72% |
| Estrogen receptor binding | - | 0.6711 | 67.11% |
| Androgen receptor binding | + | 0.5763 | 57.63% |
| Thyroid receptor binding | - | 0.8161 | 81.61% |
| Glucocorticoid receptor binding | - | 0.8585 | 85.85% |
| Aromatase binding | - | 0.6990 | 69.90% |
| PPAR gamma | - | 0.6939 | 69.39% |
| Honey bee toxicity | - | 0.9165 | 91.65% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7350 | 73.50% |
| Fish aquatic toxicity | + | 0.8494 | 84.94% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.84% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.09% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.90% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.70% | 94.45% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.69% | 97.21% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.29% | 90.93% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.57% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.13% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.98% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.38% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.83% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.25% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21930973 |
| LOTUS | LTS0107251 |
| wikiData | Q105169663 |