Dimethyl 2,3-dimethylosoate
| Internal ID | 2836fece-7060-4f1b-aee9-71a16676e262 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | methyl 2-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-6-methoxy-4-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H20O8/c1-10-6-13(23-2)16(19(22)26-5)14(7-10)27-17-12(18(21)25-4)8-11(20)9-15(17)24-3/h6-9,20H,1-5H3 |
| InChI Key | KJJDUQBGLPOZNJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H20O8 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.08 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9767 | 97.67% |
| Caco-2 | + | 0.8032 | 80.32% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8832 | 88.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8869 | 88.69% |
| OATP1B3 inhibitior | - | 0.2374 | 23.74% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7222 | 72.22% |
| P-glycoprotein inhibitior | + | 0.5754 | 57.54% |
| P-glycoprotein substrate | - | 0.8662 | 86.62% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6135 | 61.35% |
| CYP2D6 substrate | - | 0.8182 | 81.82% |
| CYP3A4 inhibition | - | 0.9155 | 91.55% |
| CYP2C9 inhibition | - | 0.9649 | 96.49% |
| CYP2C19 inhibition | - | 0.9349 | 93.49% |
| CYP2D6 inhibition | - | 0.9248 | 92.48% |
| CYP1A2 inhibition | - | 0.5706 | 57.06% |
| CYP2C8 inhibition | + | 0.7404 | 74.04% |
| CYP inhibitory promiscuity | - | 0.8615 | 86.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7128 | 71.28% |
| Carcinogenicity (trinary) | Non-required | 0.6387 | 63.87% |
| Eye corrosion | - | 0.9750 | 97.50% |
| Eye irritation | + | 0.6521 | 65.21% |
| Skin irritation | - | 0.8068 | 80.68% |
| Skin corrosion | - | 0.9819 | 98.19% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3865 | 38.65% |
| Micronuclear | + | 0.6107 | 61.07% |
| Hepatotoxicity | + | 0.5807 | 58.07% |
| skin sensitisation | - | 0.9581 | 95.81% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6503 | 65.03% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7916 | 79.16% |
| Acute Oral Toxicity (c) | II | 0.5653 | 56.53% |
| Estrogen receptor binding | + | 0.8529 | 85.29% |
| Androgen receptor binding | - | 0.5369 | 53.69% |
| Thyroid receptor binding | + | 0.6020 | 60.20% |
| Glucocorticoid receptor binding | + | 0.6714 | 67.14% |
| Aromatase binding | + | 0.5202 | 52.02% |
| PPAR gamma | + | 0.6845 | 68.45% |
| Honey bee toxicity | - | 0.9206 | 92.06% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 | 94.44% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.97% | 83.82% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.29% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.83% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.40% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.92% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.45% | 94.73% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.15% | 94.42% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.86% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.18% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.21% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.50% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 11653696 |
| LOTUS | LTS0254883 |
| wikiData | Q77566384 |