2,6-Dimethoxyterephthalic acid
| Internal ID | ef9704f1-f576-4045-9172-e28509f74b5b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalic acid and derivatives > P-phthalic acid and derivatives |
| IUPAC Name | 2,6-dimethoxyterephthalic acid |
| SMILES (Canonical) | COC1=CC(=CC(=C1C(=O)O)OC)C(=O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1C(=O)O)OC)C(=O)O |
| InChI | InChI=1S/C10H10O6/c1-15-6-3-5(9(11)12)4-7(16-2)8(6)10(13)14/h3-4H,1-2H3,(H,11,12)(H,13,14) |
| InChI Key | XZZNMOQLQQVIFN-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C10H10O6 |
| Molecular Weight | 226.18 g/mol |
| Exact Mass | 226.04773803 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 16849-69-7 |
| 2,6-dimethoxy terephthalic acid |
| EINECS 240-872-1 |
| SCHEMBL9515990 |
| DTXSID80168571 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9668 | 96.68% |
| Caco-2 | - | 0.6459 | 64.59% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.9265 | 92.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9666 | 96.66% |
| OATP1B3 inhibitior | + | 0.9485 | 94.85% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9518 | 95.18% |
| P-glycoprotein inhibitior | - | 0.9128 | 91.28% |
| P-glycoprotein substrate | - | 0.9699 | 96.99% |
| CYP3A4 substrate | - | 0.7401 | 74.01% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.8626 | 86.26% |
| CYP3A4 inhibition | - | 0.9651 | 96.51% |
| CYP2C9 inhibition | - | 0.8731 | 87.31% |
| CYP2C19 inhibition | - | 0.9124 | 91.24% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | - | 0.8755 | 87.55% |
| CYP2C8 inhibition | - | 0.7343 | 73.43% |
| CYP inhibitory promiscuity | - | 0.9383 | 93.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6145 | 61.45% |
| Carcinogenicity (trinary) | Non-required | 0.7625 | 76.25% |
| Eye corrosion | - | 0.6944 | 69.44% |
| Eye irritation | + | 0.9902 | 99.02% |
| Skin irritation | + | 0.4927 | 49.27% |
| Skin corrosion | - | 0.9085 | 90.85% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8811 | 88.11% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.9126 | 91.26% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5962 | 59.62% |
| Acute Oral Toxicity (c) | II | 0.7797 | 77.97% |
| Estrogen receptor binding | + | 0.6035 | 60.35% |
| Androgen receptor binding | - | 0.7276 | 72.76% |
| Thyroid receptor binding | - | 0.6726 | 67.26% |
| Glucocorticoid receptor binding | - | 0.7680 | 76.80% |
| Aromatase binding | - | 0.7507 | 75.07% |
| PPAR gamma | - | 0.7440 | 74.40% |
| Honey bee toxicity | - | 0.9676 | 96.76% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.9539 | 95.39% |
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 | 91.97% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.25% | 86.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.49% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.45% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.76% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.12% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.05% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.53% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 83.34% | 90.71% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.32% | 95.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.85% | 94.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.09% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85613 |
| LOTUS | LTS0113526 |
| wikiData | Q77484784 |