(2,6-Dimethoxy-4-prop-1-enylphenyl) 3-methylbutanoate
| Internal ID | f2978d92-1b0e-4b76-bded-12e80c3e54d7 |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | (2,6-dimethoxy-4-prop-1-enylphenyl) 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H22O4/c1-6-7-12-9-13(18-4)16(14(10-12)19-5)20-15(17)8-11(2)3/h6-7,9-11H,8H2,1-5H3 |
| InChI Key | UZVHSTLCJJMFKC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H22O4 |
| Molecular Weight | 278.34 g/mol |
| Exact Mass | 278.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.9339 | 93.39% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8173 | 81.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9065 | 90.65% |
| OATP1B3 inhibitior | + | 0.9617 | 96.17% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8489 | 84.89% |
| P-glycoprotein inhibitior | - | 0.7729 | 77.29% |
| P-glycoprotein substrate | - | 0.8173 | 81.73% |
| CYP3A4 substrate | - | 0.5994 | 59.94% |
| CYP2C9 substrate | - | 0.6159 | 61.59% |
| CYP2D6 substrate | - | 0.8420 | 84.20% |
| CYP3A4 inhibition | - | 0.6931 | 69.31% |
| CYP2C9 inhibition | - | 0.8800 | 88.00% |
| CYP2C19 inhibition | - | 0.5605 | 56.05% |
| CYP2D6 inhibition | - | 0.8723 | 87.23% |
| CYP1A2 inhibition | + | 0.5403 | 54.03% |
| CYP2C8 inhibition | - | 0.8177 | 81.77% |
| CYP inhibitory promiscuity | - | 0.6444 | 64.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7014 | 70.14% |
| Carcinogenicity (trinary) | Non-required | 0.5858 | 58.58% |
| Eye corrosion | - | 0.8935 | 89.35% |
| Eye irritation | + | 0.7636 | 76.36% |
| Skin irritation | - | 0.8890 | 88.90% |
| Skin corrosion | - | 0.9865 | 98.65% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7554 | 75.54% |
| Micronuclear | - | 0.6452 | 64.52% |
| Hepatotoxicity | - | 0.5320 | 53.20% |
| skin sensitisation | - | 0.6765 | 67.65% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7138 | 71.38% |
| Acute Oral Toxicity (c) | III | 0.5484 | 54.84% |
| Estrogen receptor binding | - | 0.5516 | 55.16% |
| Androgen receptor binding | - | 0.6085 | 60.85% |
| Thyroid receptor binding | - | 0.5491 | 54.91% |
| Glucocorticoid receptor binding | - | 0.8092 | 80.92% |
| Aromatase binding | - | 0.6437 | 64.37% |
| PPAR gamma | - | 0.6858 | 68.58% |
| Honey bee toxicity | - | 0.8100 | 81.00% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9814 | 98.14% |
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 | 97.15% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.23% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.07% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.81% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.71% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.35% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.52% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.82% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.64% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.77% | 89.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.98% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.16% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.16% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.32% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.10% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.77% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163054643 |
| LOTUS | LTS0145912 |
| wikiData | Q105282501 |