4-Hydroxyphenethyl methyl succinate
| Internal ID | da301adb-2752-4c80-a666-39fd9d5e84fa |
| Taxonomy | Benzenoids > Phenols > Tyrosols and derivatives |
| IUPAC Name | 4-O-[2-(4-hydroxyphenyl)ethyl] 1-O-methyl butanedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O5/c1-17-12(15)6-7-13(16)18-9-8-10-2-4-11(14)5-3-10/h2-5,14H,6-9H2,1H3 |
| InChI Key | AXNCCFQJNILZTB-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H16O5 |
| Molecular Weight | 252.26 g/mol |
| Exact Mass | 252.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.43 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.8977 | 89.77% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.9543 | 95.43% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8662 | 86.62% |
| OATP1B3 inhibitior | + | 0.9338 | 93.38% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5912 | 59.12% |
| P-glycoprotein inhibitior | - | 0.9326 | 93.26% |
| P-glycoprotein substrate | - | 0.8037 | 80.37% |
| CYP3A4 substrate | - | 0.5289 | 52.89% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7845 | 78.45% |
| CYP3A4 inhibition | - | 0.8205 | 82.05% |
| CYP2C9 inhibition | - | 0.8633 | 86.33% |
| CYP2C19 inhibition | - | 0.8007 | 80.07% |
| CYP2D6 inhibition | - | 0.9129 | 91.29% |
| CYP1A2 inhibition | - | 0.7719 | 77.19% |
| CYP2C8 inhibition | + | 0.6419 | 64.19% |
| CYP inhibitory promiscuity | - | 0.9504 | 95.04% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8143 | 81.43% |
| Carcinogenicity (trinary) | Non-required | 0.7595 | 75.95% |
| Eye corrosion | - | 0.9747 | 97.47% |
| Eye irritation | + | 0.9160 | 91.60% |
| Skin irritation | - | 0.8563 | 85.63% |
| Skin corrosion | - | 0.9895 | 98.95% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6368 | 63.68% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.9582 | 95.82% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.6642 | 66.42% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.7023 | 70.23% |
| Acute Oral Toxicity (c) | III | 0.6757 | 67.57% |
| Estrogen receptor binding | + | 0.6473 | 64.73% |
| Androgen receptor binding | + | 0.5474 | 54.74% |
| Thyroid receptor binding | - | 0.7513 | 75.13% |
| Glucocorticoid receptor binding | - | 0.5378 | 53.78% |
| Aromatase binding | - | 0.7180 | 71.80% |
| PPAR gamma | + | 0.6671 | 66.71% |
| Honey bee toxicity | - | 0.8780 | 87.80% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9494 | 94.94% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.27% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.94% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.79% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.31% | 91.11% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 91.80% | 94.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.25% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.07% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.80% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.61% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.90% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.30% | 90.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.04% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44626565 |
| LOTUS | LTS0159913 |
| wikiData | Q77370420 |