Methyl 4-(5-formyl-2-methoxyphenoxy)benzoate
| Internal ID | e16095cc-7ff2-4f05-b4cb-b7c3221b2623 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | methyl 4-(5-formyl-2-methoxyphenoxy)benzoate |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C=O)OC2=CC=C(C=C2)C(=O)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C=O)OC2=CC=C(C=C2)C(=O)OC |
| InChI | InChI=1S/C16H14O5/c1-19-14-8-3-11(10-17)9-15(14)21-13-6-4-12(5-7-13)16(18)20-2/h3-10H,1-2H3 |
| InChI Key | ARZPQKBNDHDXHC-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H14O5 |
| Molecular Weight | 286.28 g/mol |
| Exact Mass | 286.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| doi:10.14272/ARZPQKBNDHDXHC-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.8910 | 89.10% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8996 | 89.96% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.9149 | 91.49% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5539 | 55.39% |
| P-glycoprotein inhibitior | - | 0.6652 | 66.52% |
| P-glycoprotein substrate | - | 0.9206 | 92.06% |
| CYP3A4 substrate | - | 0.5213 | 52.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8011 | 80.11% |
| CYP3A4 inhibition | - | 0.8394 | 83.94% |
| CYP2C9 inhibition | - | 0.6142 | 61.42% |
| CYP2C19 inhibition | + | 0.6809 | 68.09% |
| CYP2D6 inhibition | - | 0.9360 | 93.60% |
| CYP1A2 inhibition | + | 0.9198 | 91.98% |
| CYP2C8 inhibition | + | 0.7852 | 78.52% |
| CYP inhibitory promiscuity | - | 0.5412 | 54.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7134 | 71.34% |
| Carcinogenicity (trinary) | Non-required | 0.5870 | 58.70% |
| Eye corrosion | - | 0.9384 | 93.84% |
| Eye irritation | + | 0.8277 | 82.77% |
| Skin irritation | - | 0.7891 | 78.91% |
| Skin corrosion | - | 0.9837 | 98.37% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6794 | 67.94% |
| Micronuclear | + | 0.5207 | 52.07% |
| Hepatotoxicity | + | 0.6085 | 60.85% |
| skin sensitisation | - | 0.9399 | 93.99% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6345 | 63.45% |
| Acute Oral Toxicity (c) | III | 0.7153 | 71.53% |
| Estrogen receptor binding | + | 0.8948 | 89.48% |
| Androgen receptor binding | - | 0.5944 | 59.44% |
| Thyroid receptor binding | + | 0.5860 | 58.60% |
| Glucocorticoid receptor binding | + | 0.6226 | 62.26% |
| Aromatase binding | + | 0.7420 | 74.20% |
| PPAR gamma | - | 0.5632 | 56.32% |
| Honey bee toxicity | - | 0.9435 | 94.35% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 96.31% | 89.76% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 96.01% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.84% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.61% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.23% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.15% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.49% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.46% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 90.96% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.47% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.26% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.05% | 91.07% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.46% | 91.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.41% | 90.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.28% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11119685 |
| LOTUS | LTS0019467 |
| wikiData | Q104917676 |