Methyl 4-(3,5-diformyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoate
| Internal ID | cd723c77-e0bb-4e68-b31e-17fba0de3f46 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | methyl 4-(3,5-diformyl-2,4-dihydroxy-6-methylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22O9/c1-9-10(2)19(12(4)20(29-5)16(9)21(27)30-6)31-22(28)15-11(3)13(7-23)17(25)14(8-24)18(15)26/h7-8,25-26H,1-6H3 |
| InChI Key | UQQVHPPJLNOECY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22O9 |
| Molecular Weight | 430.40 g/mol |
| Exact Mass | 430.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9450 | 94.50% |
| Caco-2 | + | 0.5262 | 52.62% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8663 | 86.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7807 | 78.07% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5611 | 56.11% |
| P-glycoprotein inhibitior | - | 0.5168 | 51.68% |
| P-glycoprotein substrate | - | 0.7600 | 76.00% |
| CYP3A4 substrate | + | 0.5298 | 52.98% |
| CYP2C9 substrate | - | 0.8064 | 80.64% |
| CYP2D6 substrate | - | 0.8514 | 85.14% |
| CYP3A4 inhibition | - | 0.8310 | 83.10% |
| CYP2C9 inhibition | - | 0.7343 | 73.43% |
| CYP2C19 inhibition | - | 0.8817 | 88.17% |
| CYP2D6 inhibition | - | 0.8907 | 89.07% |
| CYP1A2 inhibition | - | 0.6138 | 61.38% |
| CYP2C8 inhibition | - | 0.5783 | 57.83% |
| CYP inhibitory promiscuity | - | 0.6980 | 69.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7156 | 71.56% |
| Carcinogenicity (trinary) | Non-required | 0.7193 | 71.93% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.5139 | 51.39% |
| Skin irritation | - | 0.8241 | 82.41% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5609 | 56.09% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6176 | 61.76% |
| skin sensitisation | - | 0.9583 | 95.83% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5761 | 57.61% |
| Acute Oral Toxicity (c) | II | 0.6323 | 63.23% |
| Estrogen receptor binding | + | 0.8815 | 88.15% |
| Androgen receptor binding | - | 0.5417 | 54.17% |
| Thyroid receptor binding | + | 0.5312 | 53.12% |
| Glucocorticoid receptor binding | + | 0.6908 | 69.08% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6170 | 61.70% |
| Honey bee toxicity | - | 0.8863 | 88.63% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9878 | 98.78% |
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 | 98.11% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.87% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.34% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.04% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.63% | 94.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.22% | 91.11% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.69% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.65% | 94.45% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.34% | 97.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.32% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.59% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.17% | 94.42% |
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| PubChem | 13964287 |
| LOTUS | LTS0208746 |
| wikiData | Q105277406 |