2-Hydroxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy]-3,6-dimethylbenzoic acid methyl ester
| Internal ID | 953c2562-3806-4945-8677-3484a86e350d |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | methyl 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-3,6-dimethylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H20O7/c1-9-6-12(24-4)8-13(20)15(9)19(23)26-14-7-10(2)16(18(22)25-5)17(21)11(14)3/h6-8,20-21H,1-5H3 |
| InChI Key | SAFYHKBNYXIGKB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H20O7 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-Hydroxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy]-3,6-dimethylbenzoic acid methyl ester](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2-hydroxy-4-2-hydroxy-4-methoxy-6-methylbenzoyloxy-36-dimethylbenzoate.jpg "2D Structure of 2-Hydroxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy]-3,6-dimethylbenzoic acid methyl ester")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9747 | 97.47% |
| Caco-2 | + | 0.8082 | 80.82% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.9231 | 92.31% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9346 | 93.46% |
| OATP1B3 inhibitior | - | 0.3910 | 39.10% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6629 | 66.29% |
| P-glycoprotein inhibitior | - | 0.5462 | 54.62% |
| P-glycoprotein substrate | - | 0.8343 | 83.43% |
| CYP3A4 substrate | + | 0.5131 | 51.31% |
| CYP2C9 substrate | - | 0.8076 | 80.76% |
| CYP2D6 substrate | - | 0.8516 | 85.16% |
| 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 | + | 0.5767 | 57.67% |
| 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 | + | 0.6272 | 62.72% |
| 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 | - | 0.4494 | 44.94% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9778 | 97.78% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6170 | 61.70% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7781 | 77.81% |
| Acute Oral Toxicity (c) | II | 0.7508 | 75.08% |
| Estrogen receptor binding | + | 0.7958 | 79.58% |
| Androgen receptor binding | + | 0.6186 | 61.86% |
| Thyroid receptor binding | + | 0.5628 | 56.28% |
| Glucocorticoid receptor binding | + | 0.6033 | 60.33% |
| Aromatase binding | + | 0.5201 | 52.01% |
| PPAR gamma | + | 0.6916 | 69.16% |
| Honey bee toxicity | - | 0.8747 | 87.47% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.34% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.20% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.67% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.06% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.46% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.71% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.21% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.69% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.77% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.96% | 93.65% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.74% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 81.50% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.96% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.59% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.35% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.25% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 101316759 |
| LOTUS | LTS0176767 |
| wikiData | Q105248827 |