Benzoic acid, 4-methoxy-3-(4-methoxycarbonylphenoxy)-, methyl ester
| Internal ID | 33cde3c2-bffb-4068-bb6e-fd8dae7664ab |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | methyl 4-methoxy-3-(4-methoxycarbonylphenoxy)benzoate |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C(=O)OC)OC2=CC=C(C=C2)C(=O)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C(=O)OC)OC2=CC=C(C=C2)C(=O)OC |
| InChI | InChI=1S/C17H16O6/c1-20-14-9-6-12(17(19)22-3)10-15(14)23-13-7-4-11(5-8-13)16(18)21-2/h4-10H,1-3H3 |
| InChI Key | DJUWZELLSVEECO-UHFFFAOYSA-N |
| Popularity | 2 references 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 | 3.30 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| DJUWZELLSVEECO-UHFFFAOYSA-N |
| dimethyl 4-methoxy-3,4'-oxydibenzoate |
| 10.14272/DJUWZELLSVEECO-UHFFFAOYSA-N |
| doi:10.14272/DJUWZELLSVEECO-UHFFFAOYSA-N |
| Benzoic acid, 4-methoxy-3-(4-methoxycarbonylphenoxy)-, methyl ester |
| Benzoic acid,4-methoxy-3-(4-methoxycarbonylphenoxy)-,methyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | + | 0.8943 | 89.43% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8846 | 88.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9600 | 96.00% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6244 | 62.44% |
| P-glycoprotein inhibitior | - | 0.4452 | 44.52% |
| P-glycoprotein substrate | - | 0.9422 | 94.22% |
| CYP3A4 substrate | - | 0.5565 | 55.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7938 | 79.38% |
| CYP3A4 inhibition | - | 0.7878 | 78.78% |
| CYP2C9 inhibition | - | 0.8276 | 82.76% |
| CYP2C19 inhibition | + | 0.5386 | 53.86% |
| CYP2D6 inhibition | - | 0.9481 | 94.81% |
| CYP1A2 inhibition | + | 0.9057 | 90.57% |
| CYP2C8 inhibition | + | 0.7134 | 71.34% |
| CYP inhibitory promiscuity | - | 0.5766 | 57.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6934 | 69.34% |
| Carcinogenicity (trinary) | Non-required | 0.5644 | 56.44% |
| Eye corrosion | - | 0.9586 | 95.86% |
| Eye irritation | + | 0.5644 | 56.44% |
| Skin irritation | - | 0.8843 | 88.43% |
| Skin corrosion | - | 0.9903 | 99.03% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7128 | 71.28% |
| Micronuclear | + | 0.5007 | 50.07% |
| Hepatotoxicity | + | 0.5710 | 57.10% |
| skin sensitisation | - | 0.9623 | 96.23% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.5725 | 57.25% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6318 | 63.18% |
| Acute Oral Toxicity (c) | III | 0.6398 | 63.98% |
| Estrogen receptor binding | + | 0.8623 | 86.23% |
| Androgen receptor binding | + | 0.5324 | 53.24% |
| Thyroid receptor binding | + | 0.6319 | 63.19% |
| Glucocorticoid receptor binding | + | 0.7058 | 70.58% |
| Aromatase binding | + | 0.5788 | 57.88% |
| PPAR gamma | - | 0.6465 | 64.65% |
| Honey bee toxicity | - | 0.9662 | 96.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 |
|---|---|---|---|---|
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.81% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.28% | 99.17% |
| CHEMBL240 | Q12809 | HERG | 92.45% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.06% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.96% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.52% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.80% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.77% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.96% | 91.07% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.77% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.00% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.89% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 628971 |
| LOTUS | LTS0274696 |
| wikiData | Q104982832 |