Methyl 4-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoate
| Internal ID | 592b9f06-b28e-44ad-be4c-ebcc453a07cf |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | methyl 4-(3-formyl-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20O8/c1-9-6-13(11(3)17(22)15(9)19(24)27-5)28-20(25)16-10(2)7-14(26-4)12(8-21)18(16)23/h6-8,22-23H,1-5H3 |
| InChI Key | WXIWFYPSEZFDBC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H20O8 |
| Molecular Weight | 388.40 g/mol |
| Exact Mass | 388.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 2.85 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9747 | 97.47% |
| Caco-2 | + | 0.7515 | 75.15% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.9231 | 92.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9021 | 90.21% |
| OATP1B3 inhibitior | - | 0.3910 | 39.10% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5745 | 57.45% |
| P-glycoprotein inhibitior | - | 0.5398 | 53.98% |
| P-glycoprotein substrate | - | 0.7586 | 75.86% |
| CYP3A4 substrate | + | 0.5242 | 52.42% |
| CYP2C9 substrate | - | 0.8064 | 80.64% |
| CYP2D6 substrate | - | 0.8514 | 85.14% |
| CYP3A4 inhibition | - | 0.9315 | 93.15% |
| CYP2C9 inhibition | - | 0.8603 | 86.03% |
| CYP2C19 inhibition | - | 0.9104 | 91.04% |
| CYP2D6 inhibition | - | 0.8949 | 89.49% |
| CYP1A2 inhibition | - | 0.5801 | 58.01% |
| CYP2C8 inhibition | + | 0.6603 | 66.03% |
| CYP inhibitory promiscuity | - | 0.7872 | 78.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6389 | 63.89% |
| Carcinogenicity (trinary) | Non-required | 0.6837 | 68.37% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | + | 0.5278 | 52.78% |
| Skin irritation | - | 0.8415 | 84.15% |
| Skin corrosion | - | 0.9786 | 97.86% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4581 | 45.81% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6677 | 66.77% |
| skin sensitisation | - | 0.9778 | 97.78% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6170 | 61.70% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7680 | 76.80% |
| Acute Oral Toxicity (c) | II | 0.7508 | 75.08% |
| Estrogen receptor binding | + | 0.8357 | 83.57% |
| Androgen receptor binding | + | 0.6252 | 62.52% |
| Thyroid receptor binding | + | 0.5369 | 53.69% |
| Glucocorticoid receptor binding | + | 0.6833 | 68.33% |
| Aromatase binding | + | 0.5203 | 52.03% |
| PPAR gamma | + | 0.6857 | 68.57% |
| Honey bee toxicity | - | 0.8921 | 89.21% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 98.10% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.38% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.58% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.02% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.20% | 96.90% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.98% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.65% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.43% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.84% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.47% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 81.39% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.80% | 89.00% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 80.69% | 98.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163030648 |
| LOTUS | LTS0039493 |
| wikiData | Q105314668 |