5-[2-(2,4-Dimethoxyphenyl)ethyl]-2-methylbenzene-1,3-diol
| Internal ID | 37d2952f-cf82-4658-9784-fc51b146e933 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 5-[2-(2,4-dimethoxyphenyl)ethyl]-2-methylbenzene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H20O4/c1-11-15(18)8-12(9-16(11)19)4-5-13-6-7-14(20-2)10-17(13)21-3/h6-10,18-19H,4-5H2,1-3H3 |
| InChI Key | QWXMRPWGENDBIK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H20O4 |
| Molecular Weight | 288.34 g/mol |
| Exact Mass | 288.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.21 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 5-[2-(2,4-Dimethoxyphenyl)ethyl]-2-methylbenzene-1,3-diol](https://plantaedb.com/storage/docs/compounds/2023/07/5-2-24-dimethoxyphenylethyl-2-methylbenzene-13-diol.jpg "2D Structure of 5-[2-(2,4-Dimethoxyphenyl)ethyl]-2-methylbenzene-1,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8891 | 88.91% |
| Caco-2 | + | 0.8745 | 87.45% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8504 | 85.04% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.9138 | 91.38% |
| OATP1B3 inhibitior | + | 0.8861 | 88.61% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5999 | 59.99% |
| P-glycoprotein inhibitior | - | 0.7709 | 77.09% |
| P-glycoprotein substrate | - | 0.7089 | 70.89% |
| CYP3A4 substrate | - | 0.5069 | 50.69% |
| CYP2C9 substrate | - | 0.5890 | 58.90% |
| CYP2D6 substrate | + | 0.4683 | 46.83% |
| CYP3A4 inhibition | - | 0.5758 | 57.58% |
| CYP2C9 inhibition | + | 0.6073 | 60.73% |
| CYP2C19 inhibition | + | 0.8365 | 83.65% |
| CYP2D6 inhibition | - | 0.7101 | 71.01% |
| CYP1A2 inhibition | + | 0.7493 | 74.93% |
| CYP2C8 inhibition | + | 0.6408 | 64.08% |
| CYP inhibitory promiscuity | + | 0.8704 | 87.04% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7234 | 72.34% |
| Carcinogenicity (trinary) | Non-required | 0.7147 | 71.47% |
| Eye corrosion | - | 0.9723 | 97.23% |
| Eye irritation | - | 0.6430 | 64.30% |
| Skin irritation | - | 0.7896 | 78.96% |
| Skin corrosion | - | 0.8521 | 85.21% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3687 | 36.87% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8424 | 84.24% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7652 | 76.52% |
| Acute Oral Toxicity (c) | III | 0.6617 | 66.17% |
| Estrogen receptor binding | + | 0.8611 | 86.11% |
| Androgen receptor binding | + | 0.5865 | 58.65% |
| Thyroid receptor binding | + | 0.8287 | 82.87% |
| Glucocorticoid receptor binding | + | 0.6460 | 64.60% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6476 | 64.76% |
| Honey bee toxicity | - | 0.8862 | 88.62% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9332 | 93.32% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.04% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.81% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.43% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.28% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.15% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.90% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.07% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.01% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.22% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.86% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.80% | 92.62% |
| CHEMBL240 | Q12809 | HERG | 86.41% | 89.76% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.16% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.03% | 98.75% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.57% | 97.36% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.50% | 90.24% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.43% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.06% | 95.89% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.55% | 91.79% |
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compound!
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