5-[2-(2-Methoxyphenyl)ethyl]-4-methylbenzene-1,3-diol
| Internal ID | b7f93c1c-7592-4e81-a845-7a852e844d51 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 5-[2-(2-methoxyphenyl)ethyl]-4-methylbenzene-1,3-diol |
| SMILES (Canonical) | CC1=C(C=C(C=C1O)O)CCC2=CC=CC=C2OC |
| SMILES (Isomeric) | CC1=C(C=C(C=C1O)O)CCC2=CC=CC=C2OC |
| InChI | InChI=1S/C16H18O3/c1-11-13(9-14(17)10-15(11)18)8-7-12-5-3-4-6-16(12)19-2/h3-6,9-10,17-18H,7-8H2,1-2H3 |
| InChI Key | UNRCYSATIRYGDU-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-(2-Methoxyphenyl)ethyl]-4-methylbenzene-1,3-diol](https://plantaedb.com/storage/docs/compounds/2023/07/4-methyl-5-2-methoxyphenethylresorcinol.jpg "2D Structure of 5-[2-(2-Methoxyphenyl)ethyl]-4-methylbenzene-1,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9699 | 96.99% |
| Caco-2 | + | 0.9199 | 91.99% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8615 | 86.15% |
| OATP2B1 inhibitior | - | 0.8433 | 84.33% |
| OATP1B1 inhibitior | + | 0.9246 | 92.46% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5608 | 56.08% |
| P-glycoprotein inhibitior | - | 0.9114 | 91.14% |
| P-glycoprotein substrate | - | 0.7909 | 79.09% |
| CYP3A4 substrate | - | 0.5140 | 51.40% |
| CYP2C9 substrate | - | 0.5890 | 58.90% |
| CYP2D6 substrate | + | 0.4683 | 46.83% |
| CYP3A4 inhibition | - | 0.7190 | 71.90% |
| CYP2C9 inhibition | + | 0.6083 | 60.83% |
| CYP2C19 inhibition | + | 0.8502 | 85.02% |
| CYP2D6 inhibition | - | 0.6951 | 69.51% |
| CYP1A2 inhibition | + | 0.7414 | 74.14% |
| CYP2C8 inhibition | + | 0.7821 | 78.21% |
| CYP inhibitory promiscuity | + | 0.8612 | 86.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7534 | 75.34% |
| Carcinogenicity (trinary) | Non-required | 0.7113 | 71.13% |
| Eye corrosion | - | 0.9554 | 95.54% |
| Eye irritation | + | 0.5872 | 58.72% |
| Skin irritation | - | 0.6211 | 62.11% |
| Skin corrosion | - | 0.6191 | 61.91% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8306 | 83.06% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5094 | 50.94% |
| skin sensitisation | - | 0.7466 | 74.66% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6470 | 64.70% |
| Acute Oral Toxicity (c) | III | 0.7306 | 73.06% |
| Estrogen receptor binding | + | 0.9220 | 92.20% |
| Androgen receptor binding | + | 0.6040 | 60.40% |
| Thyroid receptor binding | + | 0.6321 | 63.21% |
| Glucocorticoid receptor binding | + | 0.5638 | 56.38% |
| Aromatase binding | + | 0.6246 | 62.46% |
| PPAR gamma | + | 0.6902 | 69.02% |
| Honey bee toxicity | - | 0.9012 | 90.12% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9561 | 95.61% |
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 | 97.31% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.29% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.78% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.72% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.66% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.27% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.30% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.80% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.53% | 93.99% |
| CHEMBL240 | Q12809 | HERG | 87.15% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.62% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.22% | 94.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.68% | 90.20% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.31% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.50% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.43% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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