Methyl 3-chloro-2-(2,4-dimethoxy-6-methylphenoxy)-6-hydroxy-4-methoxybenzoate
| Internal ID | dc6f56a8-631f-4ea5-a8a2-7680aa5a9633 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | methyl 3-chloro-2-(2,4-dimethoxy-6-methylphenoxy)-6-hydroxy-4-methoxybenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1OC2=C(C(=CC(=C2Cl)OC)O)C(=O)OC)OC)OC |
| SMILES (Isomeric) | CC1=CC(=CC(=C1OC2=C(C(=CC(=C2Cl)OC)O)C(=O)OC)OC)OC |
| InChI | InChI=1S/C18H19ClO7/c1-9-6-10(22-2)7-13(24-4)16(9)26-17-14(18(21)25-5)11(20)8-12(23-3)15(17)19/h6-8,20H,1-5H3 |
| InChI Key | KEIVRVFEHBLNGJ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H19ClO7 |
| Molecular Weight | 382.80 g/mol |
| Exact Mass | 382.0819306 g/mol |
| Topological Polar Surface Area (TPSA) | 83.40 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| RefChem:157462 |
| Methyl 3-chloro-2-(2,4-dimethoxy-6-methylphenoxy)-6-hydroxy-4-methoxybenzoic acid |
| CHEMBL4471463 |
| CHEBI:225228 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9885 | 98.85% |
| Caco-2 | + | 0.8873 | 88.73% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8633 | 86.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8989 | 89.89% |
| OATP1B3 inhibitior | + | 0.8370 | 83.70% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6107 | 61.07% |
| P-glycoprotein inhibitior | - | 0.5379 | 53.79% |
| P-glycoprotein substrate | - | 0.8995 | 89.95% |
| CYP3A4 substrate | + | 0.5702 | 57.02% |
| CYP2C9 substrate | - | 0.8162 | 81.62% |
| CYP2D6 substrate | - | 0.8609 | 86.09% |
| CYP3A4 inhibition | - | 0.8916 | 89.16% |
| CYP2C9 inhibition | - | 0.8828 | 88.28% |
| CYP2C19 inhibition | - | 0.6598 | 65.98% |
| CYP2D6 inhibition | - | 0.9303 | 93.03% |
| CYP1A2 inhibition | - | 0.5696 | 56.96% |
| CYP2C8 inhibition | + | 0.7375 | 73.75% |
| CYP inhibitory promiscuity | - | 0.6381 | 63.81% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6283 | 62.83% |
| Carcinogenicity (trinary) | Danger | 0.4576 | 45.76% |
| Eye corrosion | - | 0.9763 | 97.63% |
| Eye irritation | + | 0.5238 | 52.38% |
| Skin irritation | - | 0.6267 | 62.67% |
| Skin corrosion | - | 0.9689 | 96.89% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3911 | 39.11% |
| Micronuclear | + | 0.5755 | 57.55% |
| Hepatotoxicity | + | 0.6708 | 67.08% |
| skin sensitisation | - | 0.8642 | 86.42% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5879 | 58.79% |
| Acute Oral Toxicity (c) | III | 0.5394 | 53.94% |
| Estrogen receptor binding | + | 0.8872 | 88.72% |
| Androgen receptor binding | - | 0.5719 | 57.19% |
| Thyroid receptor binding | + | 0.6903 | 69.03% |
| Glucocorticoid receptor binding | + | 0.7897 | 78.97% |
| Aromatase binding | + | 0.6760 | 67.60% |
| PPAR gamma | + | 0.8506 | 85.06% |
| Honey bee toxicity | - | 0.9367 | 93.67% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7034 | 70.34% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 |
|---|---|---|---|---|
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.06% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.34% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.22% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.42% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.88% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.24% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.92% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.47% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 85.50% | 90.71% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 84.73% | 91.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.33% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.96% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.79% | 83.82% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.07% | 94.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.73% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.26% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.59% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.71% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145721201 |
| LOTUS | LTS0151019 |
| wikiData | Q104170216 |