5-[2-(4-Methoxyphenyl)ethyl]-2-methylbenzene-1,3-diol
| Internal ID | 40a1d31d-dedc-4c7f-9502-0e71c97e1bf4 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 5-[2-(4-methoxyphenyl)ethyl]-2-methylbenzene-1,3-diol |
| SMILES (Canonical) | CC1=C(C=C(C=C1O)CCC2=CC=C(C=C2)OC)O |
| SMILES (Isomeric) | CC1=C(C=C(C=C1O)CCC2=CC=C(C=C2)OC)O |
| InChI | InChI=1S/C16H18O3/c1-11-15(17)9-13(10-16(11)18)4-3-12-5-7-14(19-2)8-6-12/h5-10,17-18H,3-4H2,1-2H3 |
| InChI Key | JQTVIILJDOVJEP-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H18O3 |
| Molecular Weight | 258.31 g/mol |
| Exact Mass | 258.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-[2-(4-Methoxyphenyl)ethyl]-2-methylbenzene-1,3-diol](https://plantaedb.com/storage/docs/compounds/2023/07/2-methyl-5-4-methoxyphenethylresorcinol.jpg "2D Structure of 5-[2-(4-Methoxyphenyl)ethyl]-2-methylbenzene-1,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9532 | 95.32% |
| Caco-2 | + | 0.8473 | 84.73% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.9025 | 90.25% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.9212 | 92.12% |
| OATP1B3 inhibitior | + | 0.9548 | 95.48% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6064 | 60.64% |
| P-glycoprotein inhibitior | - | 0.8342 | 83.42% |
| P-glycoprotein substrate | - | 0.8784 | 87.84% |
| CYP3A4 substrate | - | 0.5747 | 57.47% |
| CYP2C9 substrate | - | 0.5890 | 58.90% |
| CYP2D6 substrate | + | 0.4683 | 46.83% |
| CYP3A4 inhibition | - | 0.6442 | 64.42% |
| CYP2C9 inhibition | + | 0.7677 | 76.77% |
| CYP2C19 inhibition | + | 0.9303 | 93.03% |
| CYP2D6 inhibition | - | 0.6908 | 69.08% |
| CYP1A2 inhibition | + | 0.8775 | 87.75% |
| CYP2C8 inhibition | - | 0.5891 | 58.91% |
| CYP inhibitory promiscuity | + | 0.8843 | 88.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7634 | 76.34% |
| Carcinogenicity (trinary) | Non-required | 0.6969 | 69.69% |
| Eye corrosion | - | 0.9300 | 93.00% |
| Eye irritation | + | 0.7879 | 78.79% |
| Skin irritation | - | 0.6724 | 67.24% |
| Skin corrosion | - | 0.6129 | 61.29% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4092 | 40.92% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.7090 | 70.90% |
| skin sensitisation | - | 0.7502 | 75.02% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8476 | 84.76% |
| Acute Oral Toxicity (c) | III | 0.6364 | 63.64% |
| Estrogen receptor binding | + | 0.8506 | 85.06% |
| Androgen receptor binding | + | 0.8410 | 84.10% |
| Thyroid receptor binding | + | 0.8556 | 85.56% |
| Glucocorticoid receptor binding | + | 0.6532 | 65.32% |
| Aromatase binding | + | 0.5954 | 59.54% |
| PPAR gamma | + | 0.7737 | 77.37% |
| Honey bee toxicity | - | 0.9303 | 93.03% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9027 | 90.27% |
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 | 95.70% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.60% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.55% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.52% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.54% | 94.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 91.06% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.42% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.93% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.78% | 99.15% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.30% | 93.99% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.17% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.98% | 86.33% |
| CHEMBL240 | Q12809 | HERG | 85.58% | 89.76% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.78% | 92.68% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.20% | 98.75% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.06% | 93.31% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.84% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.27% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.31% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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