2-Hydroxy-4-(4-hydroxy-2-methoxy-3,6-dimethylbenzoyl)oxy-3,6-dimethylbenzoic acid
| Internal ID | 9009bd6d-0ec3-4c2b-9e3c-8610d3afe911 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 2-hydroxy-4-(4-hydroxy-2-methoxy-3,6-dimethylbenzoyl)oxy-3,6-dimethylbenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H20O7/c1-8-6-12(20)10(3)17(25-5)15(8)19(24)26-13-7-9(2)14(18(22)23)16(21)11(13)4/h6-7,20-21H,1-5H3,(H,22,23) |
| InChI Key | LDUIGKBGAKEQFZ-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) | 113.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9450 | 94.50% |
| Caco-2 | + | 0.6658 | 66.58% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8663 | 86.63% |
| OATP2B1 inhibitior | - | 0.7115 | 71.15% |
| OATP1B1 inhibitior | + | 0.9367 | 93.67% |
| OATP1B3 inhibitior | - | 0.5698 | 56.98% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6438 | 64.38% |
| P-glycoprotein inhibitior | - | 0.7893 | 78.93% |
| P-glycoprotein substrate | - | 0.9091 | 90.91% |
| CYP3A4 substrate | - | 0.5331 | 53.31% |
| CYP2C9 substrate | - | 0.6089 | 60.89% |
| CYP2D6 substrate | - | 0.8933 | 89.33% |
| 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 | + | 0.5590 | 55.90% |
| 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 | + | 0.5879 | 58.79% |
| Skin irritation | - | 0.8241 | 82.41% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3808 | 38.08% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6285 | 62.85% |
| skin sensitisation | - | 0.9583 | 95.83% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6059 | 60.59% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8596 | 85.96% |
| Acute Oral Toxicity (c) | II | 0.6323 | 63.23% |
| Estrogen receptor binding | + | 0.8393 | 83.93% |
| Androgen receptor binding | + | 0.5511 | 55.11% |
| Thyroid receptor binding | - | 0.6067 | 60.67% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6649 | 66.49% |
| PPAR gamma | + | 0.6567 | 65.67% |
| Honey bee toxicity | - | 0.8969 | 89.69% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3194 | P02766 | Transthyretin | 90.85% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.04% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.23% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.04% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.57% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.52% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.75% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.72% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.46% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.39% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.22% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.68% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.12% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.07% | 90.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.02% | 90.20% |
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 | 14805235 |
| LOTUS | LTS0267811 |
| wikiData | Q105150379 |