(4-Chloro-3-methoxy-2,5,6-trimethylphenyl) 3,5-diformyl-2,4-dihydroxy-6-methylbenzoate
| Internal ID | 81529e02-e42b-4633-a00a-d284c81eeec4 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (4-chloro-3-methoxy-2,5,6-trimethylphenyl) 3,5-diformyl-2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H19ClO7/c1-8-9(2)18(11(4)19(27-5)15(8)21)28-20(26)14-10(3)12(6-22)16(24)13(7-23)17(14)25/h6-7,24-25H,1-5H3 |
| InChI Key | FFZZBFXZPRPHHF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H19ClO7 |
| Molecular Weight | 406.80 g/mol |
| Exact Mass | 406.0819306 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9535 | 95.35% |
| Caco-2 | + | 0.5809 | 58.09% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8535 | 85.35% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.7736 | 77.36% |
| OATP1B3 inhibitior | - | 0.3945 | 39.45% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6246 | 62.46% |
| P-glycoprotein substrate | - | 0.8696 | 86.96% |
| CYP3A4 substrate | + | 0.5540 | 55.40% |
| CYP2C9 substrate | - | 0.8162 | 81.62% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.8940 | 89.40% |
| CYP2C9 inhibition | - | 0.6563 | 65.63% |
| CYP2C19 inhibition | - | 0.8031 | 80.31% |
| CYP2D6 inhibition | - | 0.9020 | 90.20% |
| CYP1A2 inhibition | - | 0.5946 | 59.46% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.6173 | 61.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6364 | 63.64% |
| Carcinogenicity (trinary) | Non-required | 0.4978 | 49.78% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.5298 | 52.98% |
| Skin irritation | - | 0.7254 | 72.54% |
| Skin corrosion | - | 0.9030 | 90.30% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6189 | 61.89% |
| Micronuclear | + | 0.6274 | 62.74% |
| Hepatotoxicity | + | 0.6676 | 66.76% |
| skin sensitisation | - | 0.8792 | 87.92% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5825 | 58.25% |
| Acute Oral Toxicity (c) | II | 0.4685 | 46.85% |
| Estrogen receptor binding | + | 0.8736 | 87.36% |
| Androgen receptor binding | - | 0.5654 | 56.54% |
| Thyroid receptor binding | + | 0.5295 | 52.95% |
| Glucocorticoid receptor binding | + | 0.6997 | 69.97% |
| Aromatase binding | + | 0.5289 | 52.89% |
| PPAR gamma | + | 0.6262 | 62.62% |
| Honey bee toxicity | - | 0.8890 | 88.90% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.84% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.66% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.77% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.97% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.47% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.15% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.17% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.90% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.80% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.42% | 94.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.68% | 97.47% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.34% | 94.42% |
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| PubChem | 13964288 |
| LOTUS | LTS0026216 |
| wikiData | Q104994758 |