2-Acetyloxy-6-[2-(4-hydroxyphenyl)ethyl]-4-methoxybenzoic acid
| Internal ID | 2ae06421-34e0-44f8-a96a-f5b4fb191b65 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 2-acetyloxy-6-[2-(4-hydroxyphenyl)ethyl]-4-methoxybenzoic acid |
| SMILES (Canonical) | CC(=O)OC1=CC(=CC(=C1C(=O)O)CCC2=CC=C(C=C2)O)OC |
| SMILES (Isomeric) | CC(=O)OC1=CC(=CC(=C1C(=O)O)CCC2=CC=C(C=C2)O)OC |
| InChI | InChI=1S/C18H18O6/c1-11(19)24-16-10-15(23-2)9-13(17(16)18(21)22)6-3-12-4-7-14(20)8-5-12/h4-5,7-10,20H,3,6H2,1-2H3,(H,21,22) |
| InChI Key | QFBPEUIYOJQMJK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H18O6 |
| Molecular Weight | 330.30 g/mol |
| Exact Mass | 330.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-Acetyloxy-6-[2-(4-hydroxyphenyl)ethyl]-4-methoxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-acetyloxy-6-2-4-hydroxyphenylethyl-4-methoxybenzoic-acid.jpg "2D Structure of 2-Acetyloxy-6-[2-(4-hydroxyphenyl)ethyl]-4-methoxybenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9031 | 90.31% |
| Caco-2 | + | 0.7798 | 77.98% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.9525 | 95.25% |
| OATP2B1 inhibitior | - | 0.7229 | 72.29% |
| OATP1B1 inhibitior | + | 0.9222 | 92.22% |
| OATP1B3 inhibitior | + | 0.9057 | 90.57% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6400 | 64.00% |
| P-glycoprotein inhibitior | - | 0.6705 | 67.05% |
| P-glycoprotein substrate | - | 0.5789 | 57.89% |
| CYP3A4 substrate | - | 0.5238 | 52.38% |
| CYP2C9 substrate | - | 0.5665 | 56.65% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.8809 | 88.09% |
| CYP2C9 inhibition | + | 0.7513 | 75.13% |
| CYP2C19 inhibition | + | 0.6730 | 67.30% |
| CYP2D6 inhibition | - | 0.7932 | 79.32% |
| CYP1A2 inhibition | + | 0.6901 | 69.01% |
| CYP2C8 inhibition | + | 0.7901 | 79.01% |
| CYP inhibitory promiscuity | - | 0.6024 | 60.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6819 | 68.19% |
| Carcinogenicity (trinary) | Non-required | 0.7449 | 74.49% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | + | 0.5945 | 59.45% |
| Skin irritation | - | 0.8216 | 82.16% |
| Skin corrosion | - | 0.9319 | 93.19% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5894 | 58.94% |
| Micronuclear | - | 0.5241 | 52.41% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9695 | 96.95% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5582 | 55.82% |
| Acute Oral Toxicity (c) | III | 0.4404 | 44.04% |
| Estrogen receptor binding | + | 0.8113 | 81.13% |
| Androgen receptor binding | + | 0.8412 | 84.12% |
| Thyroid receptor binding | - | 0.6211 | 62.11% |
| Glucocorticoid receptor binding | + | 0.5754 | 57.54% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6514 | 65.14% |
| Honey bee toxicity | - | 0.7624 | 76.24% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9835 | 98.35% |
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 | 96.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.83% | 98.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 94.01% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.22% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.19% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.64% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.60% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.46% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.33% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.00% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.05% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.17% | 90.20% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.14% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.83% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 83.73% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.81% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.53% | 93.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.37% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.31% | 97.21% |
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 | 163006666 |
| LOTUS | LTS0009802 |
| wikiData | Q105219475 |