4-Hydroxyphenethyl 2-(4-hydroxyphenyl)acetate
| Internal ID | 7d400e77-7fb0-48d7-b2b3-6b77595a999d |
| Taxonomy | Benzenoids > Phenols > Tyrosols and derivatives |
| IUPAC Name | 2-(4-hydroxyphenyl)ethyl 2-(4-hydroxyphenyl)acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O4/c17-14-5-1-12(2-6-14)9-10-20-16(19)11-13-3-7-15(18)8-4-13/h1-8,17-18H,9-11H2 |
| InChI Key | NOVMMJPPPKMRRL-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H16O4 |
| Molecular Weight | 272.29 g/mol |
| Exact Mass | 272.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 2-(4-hydroxyphenyl)ethyl 2-(4-hydroxyphenyl)acetate |
| RefChem:99373 |
| SCHEMBL15153035 |
| CHEBI:213946 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | + | 0.6508 | 65.08% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.9409 | 94.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9031 | 90.31% |
| OATP1B3 inhibitior | + | 0.8956 | 89.56% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6045 | 60.45% |
| P-glycoprotein inhibitior | - | 0.9204 | 92.04% |
| P-glycoprotein substrate | - | 0.9382 | 93.82% |
| CYP3A4 substrate | - | 0.5899 | 58.99% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7845 | 78.45% |
| CYP3A4 inhibition | - | 0.7824 | 78.24% |
| CYP2C9 inhibition | - | 0.5265 | 52.65% |
| CYP2C19 inhibition | + | 0.7285 | 72.85% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | - | 0.6303 | 63.03% |
| CYP2C8 inhibition | + | 0.6893 | 68.93% |
| CYP inhibitory promiscuity | - | 0.6465 | 64.65% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.8441 | 84.41% |
| Carcinogenicity (trinary) | Non-required | 0.6904 | 69.04% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | + | 0.9056 | 90.56% |
| Skin irritation | - | 0.9259 | 92.59% |
| Skin corrosion | - | 0.9943 | 99.43% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5652 | 56.52% |
| Micronuclear | - | 0.7941 | 79.41% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9347 | 93.47% |
| Respiratory toxicity | - | 0.8778 | 87.78% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7097 | 70.97% |
| Acute Oral Toxicity (c) | III | 0.6787 | 67.87% |
| Estrogen receptor binding | + | 0.8224 | 82.24% |
| Androgen receptor binding | + | 0.6725 | 67.25% |
| Thyroid receptor binding | - | 0.6419 | 64.19% |
| Glucocorticoid receptor binding | - | 0.5588 | 55.88% |
| Aromatase binding | + | 0.5500 | 55.00% |
| PPAR gamma | + | 0.6295 | 62.95% |
| Honey bee toxicity | - | 0.8980 | 89.80% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6650 | 66.50% |
| Fish aquatic toxicity | + | 0.9812 | 98.12% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.64% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.23% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.80% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.81% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.69% | 98.95% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.45% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.63% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.50% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.42% | 86.92% |
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 | 44139683 |
| LOTUS | LTS0066981 |
| wikiData | Q77560830 |