3-[2-(2,5-Dimethoxyphenyl)ethyl]-5-methoxy-2-methylphenol
| Internal ID | 47839806-de8a-4876-a6a1-ca715344f224 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 3-[2-(2,5-dimethoxyphenyl)ethyl]-5-methoxy-2-methylphenol |
| SMILES (Canonical) | CC1=C(C=C(C=C1O)OC)CCC2=C(C=CC(=C2)OC)OC |
| SMILES (Isomeric) | CC1=C(C=C(C=C1O)OC)CCC2=C(C=CC(=C2)OC)OC |
| InChI | InChI=1S/C18H22O4/c1-12-13(9-16(21-3)11-17(12)19)5-6-14-10-15(20-2)7-8-18(14)22-4/h7-11,19H,5-6H2,1-4H3 |
| InChI Key | MCGBGFSBRNQMCO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H22O4 |
| Molecular Weight | 302.40 g/mol |
| Exact Mass | 302.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[2-(2,5-Dimethoxyphenyl)ethyl]-5-methoxy-2-methylphenol](https://plantaedb.com/storage/docs/compounds/2023/07/3-2-25-dimethoxyphenylethyl-5-methoxy-2-methylphenol.jpg "2D Structure of 3-[2-(2,5-Dimethoxyphenyl)ethyl]-5-methoxy-2-methylphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9815 | 98.15% |
| Caco-2 | + | 0.9801 | 98.01% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8725 | 87.25% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.9224 | 92.24% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6927 | 69.27% |
| P-glycoprotein inhibitior | - | 0.6400 | 64.00% |
| P-glycoprotein substrate | - | 0.8186 | 81.86% |
| CYP3A4 substrate | - | 0.5570 | 55.70% |
| CYP2C9 substrate | - | 0.5890 | 58.90% |
| CYP2D6 substrate | + | 0.4683 | 46.83% |
| CYP3A4 inhibition | - | 0.8045 | 80.45% |
| CYP2C9 inhibition | - | 0.7314 | 73.14% |
| CYP2C19 inhibition | + | 0.8107 | 81.07% |
| CYP2D6 inhibition | - | 0.8067 | 80.67% |
| CYP1A2 inhibition | + | 0.6187 | 61.87% |
| CYP2C8 inhibition | + | 0.7266 | 72.66% |
| CYP inhibitory promiscuity | + | 0.7176 | 71.76% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6754 | 67.54% |
| Carcinogenicity (trinary) | Non-required | 0.7015 | 70.15% |
| Eye corrosion | - | 0.9772 | 97.72% |
| Eye irritation | - | 0.5467 | 54.67% |
| Skin irritation | - | 0.7378 | 73.78% |
| Skin corrosion | - | 0.9008 | 90.08% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8114 | 81.14% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5445 | 54.45% |
| skin sensitisation | - | 0.9002 | 90.02% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6148 | 61.48% |
| Acute Oral Toxicity (c) | III | 0.6547 | 65.47% |
| Estrogen receptor binding | + | 0.7986 | 79.86% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6981 | 69.81% |
| Glucocorticoid receptor binding | + | 0.5905 | 59.05% |
| Aromatase binding | + | 0.5592 | 55.92% |
| PPAR gamma | + | 0.5730 | 57.30% |
| Honey bee toxicity | - | 0.9284 | 92.84% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9709 | 97.09% |
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 | 94.77% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.63% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.50% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.76% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.67% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.40% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.74% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.57% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.09% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.53% | 98.75% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 86.92% | 91.79% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.20% | 93.31% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.56% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.65% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.28% | 90.20% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.24% | 97.36% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.77% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.27% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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