Methyl 3-(4-formylphenoxy)-4-methoxybenzoate
| Internal ID | 103b416b-1b3e-426c-baae-ca174406efec |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | methyl 3-(4-formylphenoxy)-4-methoxybenzoate |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C(=O)OC)OC2=CC=C(C=C2)C=O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C(=O)OC)OC2=CC=C(C=C2)C=O |
| InChI | InChI=1S/C16H14O5/c1-19-14-8-5-12(16(18)20-2)9-15(14)21-13-6-3-11(10-17)4-7-13/h3-10H,1-2H3 |
| InChI Key | IQLDYSJYDUZNNV-UHFFFAOYSA-N |
| Popularity | 0 references 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 | 3.00 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 10.14272/IQLDYSJYDUZNNV-UHFFFAOYSA-N |
| doi:10.14272/IQLDYSJYDUZNNV-UHFFFAOYSA-N |
| 135303-87-6 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.9228 | 92.28% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8996 | 89.96% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7226 | 72.26% |
| P-glycoprotein inhibitior | - | 0.5177 | 51.77% |
| P-glycoprotein substrate | - | 0.9068 | 90.68% |
| CYP3A4 substrate | - | 0.5295 | 52.95% |
| 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 | + | 0.7831 | 78.31% |
| 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 | + | 0.7993 | 79.93% |
| Skin irritation | - | 0.7891 | 78.91% |
| Skin corrosion | - | 0.9837 | 98.37% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6418 | 64.18% |
| Micronuclear | + | 0.5207 | 52.07% |
| Hepatotoxicity | + | 0.6013 | 60.13% |
| skin sensitisation | - | 0.9399 | 93.99% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5705 | 57.05% |
| Acute Oral Toxicity (c) | III | 0.7153 | 71.53% |
| Estrogen receptor binding | + | 0.9139 | 91.39% |
| Androgen receptor binding | - | 0.5911 | 59.11% |
| Thyroid receptor binding | + | 0.5861 | 58.61% |
| Glucocorticoid receptor binding | + | 0.7587 | 75.87% |
| Aromatase binding | + | 0.7112 | 71.12% |
| PPAR gamma | - | 0.5979 | 59.79% |
| Honey bee toxicity | - | 0.9462 | 94.62% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4208 | P20618 | Proteasome component C5 | 96.12% | 90.00% |
| CHEMBL240 | Q12809 | HERG | 95.29% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.12% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.38% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.96% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.24% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.09% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.03% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.02% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 90.80% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.15% | 91.07% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.46% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.75% | 100.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.75% | 87.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10469214 |
| LOTUS | LTS0269961 |
| wikiData | Q105117958 |