Methyl 2-methoxy-5-(4-methoxycarbonylphenoxy)benzoate
| Internal ID | 514ebe01-96a5-41db-bef3-968c13cac868 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | methyl 2-methoxy-5-(4-methoxycarbonylphenoxy)benzoate |
| SMILES (Canonical) | COC1=C(C=C(C=C1)OC2=CC=C(C=C2)C(=O)OC)C(=O)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)OC2=CC=C(C=C2)C(=O)OC)C(=O)OC |
| InChI | InChI=1S/C17H16O6/c1-20-15-9-8-13(10-14(15)17(19)22-3)23-12-6-4-11(5-7-12)16(18)21-2/h4-10H,1-3H3 |
| InChI Key | BGLJBSICFOAALK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H16O6 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| RefChem:916194 |
| methyl 2-methoxy-5-(4-methoxycarbonylphenoxy)benzoate |
| 5566-15-4 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.8068 | 80.68% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8936 | 89.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9483 | 94.83% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5923 | 59.23% |
| P-glycoprotein inhibitior | + | 0.6096 | 60.96% |
| P-glycoprotein substrate | - | 0.9397 | 93.97% |
| CYP3A4 substrate | - | 0.5705 | 57.05% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8045 | 80.45% |
| CYP3A4 inhibition | - | 0.8444 | 84.44% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.8371 | 83.71% |
| CYP2D6 inhibition | - | 0.9542 | 95.42% |
| CYP1A2 inhibition | + | 0.8904 | 89.04% |
| CYP2C8 inhibition | + | 0.7137 | 71.37% |
| CYP inhibitory promiscuity | - | 0.5413 | 54.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6479 | 64.79% |
| Carcinogenicity (trinary) | Non-required | 0.6385 | 63.85% |
| Eye corrosion | - | 0.9646 | 96.46% |
| Eye irritation | - | 0.5595 | 55.95% |
| Skin irritation | - | 0.8906 | 89.06% |
| Skin corrosion | - | 0.9871 | 98.71% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4222 | 42.22% |
| Micronuclear | + | 0.5507 | 55.07% |
| Hepatotoxicity | + | 0.5189 | 51.89% |
| skin sensitisation | - | 0.9767 | 97.67% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.5836 | 58.36% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7116 | 71.16% |
| Acute Oral Toxicity (c) | III | 0.4505 | 45.05% |
| Estrogen receptor binding | + | 0.8805 | 88.05% |
| Androgen receptor binding | + | 0.7057 | 70.57% |
| Thyroid receptor binding | + | 0.6335 | 63.35% |
| Glucocorticoid receptor binding | + | 0.7009 | 70.09% |
| Aromatase binding | + | 0.6931 | 69.31% |
| PPAR gamma | - | 0.6446 | 64.46% |
| Honey bee toxicity | - | 0.9007 | 90.07% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 |
|---|---|---|---|---|
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.40% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.58% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.91% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.53% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.22% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.83% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.20% | 96.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.84% | 94.42% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.77% | 91.07% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.59% | 91.49% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.93% | 81.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.57% | 94.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.39% | 90.24% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.03% | 87.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.89% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.25% | 95.56% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 80.05% | 96.47% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.03% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102369822 |
| LOTUS | LTS0219476 |
| wikiData | Q104935610 |