2-(1-Ethoxy-3-phenylpropyl)-3,5,6-trimethoxyphenol
| Internal ID | 49f10ca5-94e4-4a32-ac61-082a5a471b07 |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Cinnamylphenols |
| IUPAC Name | 2-(1-ethoxy-3-phenylpropyl)-3,5,6-trimethoxyphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O5/c1-5-25-15(12-11-14-9-7-6-8-10-14)18-16(22-2)13-17(23-3)20(24-4)19(18)21/h6-10,13,15,21H,5,11-12H2,1-4H3 |
| InChI Key | HUSKJGUGYVRMTB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 57.20 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9771 | 97.71% |
| Caco-2 | + | 0.9225 | 92.25% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.9250 | 92.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8507 | 85.07% |
| OATP1B3 inhibitior | + | 0.9178 | 91.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8698 | 86.98% |
| P-glycoprotein inhibitior | + | 0.8659 | 86.59% |
| P-glycoprotein substrate | - | 0.5445 | 54.45% |
| CYP3A4 substrate | + | 0.5654 | 56.54% |
| CYP2C9 substrate | - | 0.5914 | 59.14% |
| CYP2D6 substrate | + | 0.4403 | 44.03% |
| CYP3A4 inhibition | - | 0.5611 | 56.11% |
| CYP2C9 inhibition | - | 0.5838 | 58.38% |
| CYP2C19 inhibition | + | 0.7675 | 76.75% |
| CYP2D6 inhibition | - | 0.8930 | 89.30% |
| CYP1A2 inhibition | + | 0.7108 | 71.08% |
| CYP2C8 inhibition | + | 0.6995 | 69.95% |
| CYP inhibitory promiscuity | + | 0.6034 | 60.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8043 | 80.43% |
| Carcinogenicity (trinary) | Non-required | 0.7001 | 70.01% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8417 | 84.17% |
| Skin irritation | - | 0.8414 | 84.14% |
| Skin corrosion | - | 0.9652 | 96.52% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8190 | 81.90% |
| Micronuclear | - | 0.7667 | 76.67% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8314 | 83.14% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6619 | 66.19% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8589 | 85.89% |
| Acute Oral Toxicity (c) | III | 0.6248 | 62.48% |
| Estrogen receptor binding | + | 0.7802 | 78.02% |
| Androgen receptor binding | + | 0.6131 | 61.31% |
| Thyroid receptor binding | + | 0.6196 | 61.96% |
| Glucocorticoid receptor binding | + | 0.6691 | 66.91% |
| Aromatase binding | - | 0.7412 | 74.12% |
| PPAR gamma | + | 0.5200 | 52.00% |
| Honey bee toxicity | - | 0.8693 | 86.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9660 | 96.60% |
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 | 97.41% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.18% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.09% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.83% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.00% | 99.17% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 88.92% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.35% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.02% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.22% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.78% | 90.20% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.63% | 95.89% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 83.88% | 94.03% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.80% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.22% | 94.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.86% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.24% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.45% | 93.99% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.13% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 102460721 |
| LOTUS | LTS0058581 |
| wikiData | Q105034015 |