(3-Hydroxy-2,4,5-trimethylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
| Internal ID | 4b852645-7d0a-4cae-a08b-af3e54257446 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (3-hydroxy-2,4,5-trimethylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H20O5/c1-8-7-14(12(5)16(20)10(8)3)23-18(22)15-9(2)6-13(19)11(4)17(15)21/h6-7,19-21H,1-5H3 |
| InChI Key | MGMAYCMZWRFXOD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H20O5 |
| Molecular Weight | 316.30 g/mol |
| Exact Mass | 316.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.56 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9706 | 97.06% |
| Caco-2 | + | 0.8812 | 88.12% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8876 | 88.76% |
| OATP2B1 inhibitior | - | 0.7123 | 71.23% |
| OATP1B1 inhibitior | + | 0.9530 | 95.30% |
| OATP1B3 inhibitior | - | 0.2965 | 29.65% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7196 | 71.96% |
| P-glycoprotein inhibitior | - | 0.8165 | 81.65% |
| P-glycoprotein substrate | - | 0.9384 | 93.84% |
| CYP3A4 substrate | - | 0.5531 | 55.31% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.6637 | 66.37% |
| CYP2C9 inhibition | - | 0.5522 | 55.22% |
| CYP2C19 inhibition | - | 0.6622 | 66.22% |
| CYP2D6 inhibition | - | 0.9366 | 93.66% |
| CYP1A2 inhibition | + | 0.5576 | 55.76% |
| CYP2C8 inhibition | - | 0.6214 | 62.14% |
| CYP inhibitory promiscuity | + | 0.5681 | 56.81% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7482 | 74.82% |
| Carcinogenicity (trinary) | Non-required | 0.7167 | 71.67% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | + | 0.8257 | 82.57% |
| Skin irritation | - | 0.7765 | 77.65% |
| Skin corrosion | - | 0.9649 | 96.49% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5647 | 56.47% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8661 | 86.61% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5164 | 51.64% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8140 | 81.40% |
| Acute Oral Toxicity (c) | III | 0.6874 | 68.74% |
| Estrogen receptor binding | + | 0.7656 | 76.56% |
| Androgen receptor binding | + | 0.6541 | 65.41% |
| Thyroid receptor binding | + | 0.6145 | 61.45% |
| Glucocorticoid receptor binding | - | 0.4934 | 49.34% |
| Aromatase binding | + | 0.6704 | 67.04% |
| PPAR gamma | + | 0.6659 | 66.59% |
| Honey bee toxicity | - | 0.9055 | 90.55% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 | 90.05% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.75% | 93.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.47% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 86.05% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.62% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.47% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.76% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.01% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.94% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.73% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.51% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.14% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101952929 |
| LOTUS | LTS0044106 |
| wikiData | Q105163433 |