3-[2-(3-Hydroxy-5-methoxyphenyl)ethyl]-4-methoxyphenol
| Internal ID | c1162b92-5fd7-4d32-9ed8-8f1242a32ee7 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 3-[2-(3-hydroxy-5-methoxyphenyl)ethyl]-4-methoxyphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18O4/c1-19-15-8-11(7-14(18)10-15)3-4-12-9-13(17)5-6-16(12)20-2/h5-10,17-18H,3-4H2,1-2H3 |
| InChI Key | UNLHEGHHONENQV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18O4 |
| Molecular Weight | 274.31 g/mol |
| Exact Mass | 274.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[2-(3-Hydroxy-5-methoxyphenyl)ethyl]-4-methoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/07/3-2-3-hydroxy-5-methoxyphenylethyl-4-methoxyphenol.jpg "2D Structure of 3-[2-(3-Hydroxy-5-methoxyphenyl)ethyl]-4-methoxyphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9481 | 94.81% |
| Caco-2 | + | 0.9471 | 94.71% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.9227 | 92.27% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.8892 | 88.92% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7622 | 76.22% |
| P-glycoprotein inhibitior | - | 0.8968 | 89.68% |
| P-glycoprotein substrate | - | 0.5272 | 52.72% |
| CYP3A4 substrate | - | 0.5112 | 51.12% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | + | 0.5079 | 50.79% |
| CYP3A4 inhibition | - | 0.7742 | 77.42% |
| CYP2C9 inhibition | + | 0.6240 | 62.40% |
| CYP2C19 inhibition | + | 0.9018 | 90.18% |
| CYP2D6 inhibition | - | 0.7445 | 74.45% |
| CYP1A2 inhibition | + | 0.8397 | 83.97% |
| CYP2C8 inhibition | + | 0.7868 | 78.68% |
| CYP inhibitory promiscuity | + | 0.8439 | 84.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6554 | 65.54% |
| Carcinogenicity (trinary) | Non-required | 0.6792 | 67.92% |
| Eye corrosion | - | 0.9652 | 96.52% |
| Eye irritation | + | 0.8027 | 80.27% |
| Skin irritation | - | 0.7575 | 75.75% |
| Skin corrosion | - | 0.8716 | 87.16% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8021 | 80.21% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.7875 | 78.75% |
| skin sensitisation | - | 0.8569 | 85.69% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6507 | 65.07% |
| Acute Oral Toxicity (c) | III | 0.6810 | 68.10% |
| Estrogen receptor binding | + | 0.8748 | 87.48% |
| Androgen receptor binding | + | 0.6075 | 60.75% |
| Thyroid receptor binding | + | 0.6120 | 61.20% |
| Glucocorticoid receptor binding | + | 0.6040 | 60.40% |
| Aromatase binding | + | 0.7096 | 70.96% |
| PPAR gamma | + | 0.5558 | 55.58% |
| Honey bee toxicity | - | 0.8452 | 84.52% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5851 | 58.51% |
| Fish aquatic toxicity | + | 0.9448 | 94.48% |
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 | 96.07% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.53% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.08% | 98.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 90.95% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.32% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.25% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.11% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.99% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.52% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.48% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.99% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.89% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.97% | 99.15% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.83% | 90.20% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.40% | 89.62% |
| CHEMBL240 | Q12809 | HERG | 81.25% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.55% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.06% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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