3-Hydroxy-2,4,5-trimethylphenyl 3-[(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy]-6-hydroxy-2,4-dimethylbenzoate
| Internal ID | 1f80d965-2b44-4437-a225-7099ded1d855 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [4-hydroxy-3-(3-hydroxy-2,4,5-trimethylphenoxy)carbonyl-2,6-dimethylphenyl] 2,4-dihydroxy-3,6-dimethylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H28O8/c1-11-10-20(16(6)23(30)14(11)4)34-27(33)22-17(7)25(13(3)9-19(22)29)35-26(32)21-12(2)8-18(28)15(5)24(21)31/h8-10,28-31H,1-7H3 |
| InChI Key | IWOBWJWAYNLHSS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H28O8 |
| Molecular Weight | 480.50 g/mol |
| Exact Mass | 480.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 5.11 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-2,4,5-trimethylphenyl 3-[(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy]-6-hydroxy-2,4-dimethylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/34186a60-83b4-11ee-8be6-8d74cac5dc6d.jpg "2D Structure of 3-Hydroxy-2,4,5-trimethylphenyl 3-[(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy]-6-hydroxy-2,4-dimethylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9506 | 95.06% |
| Caco-2 | - | 0.5436 | 54.36% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8895 | 88.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9326 | 93.26% |
| OATP1B3 inhibitior | - | 0.5000 | 50.00% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5828 | 58.28% |
| P-glycoprotein inhibitior | - | 0.4368 | 43.68% |
| P-glycoprotein substrate | - | 0.9068 | 90.68% |
| CYP3A4 substrate | + | 0.5078 | 50.78% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.7914 | 79.14% |
| CYP2C9 inhibition | - | 0.5787 | 57.87% |
| CYP2C19 inhibition | - | 0.8708 | 87.08% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | - | 0.6210 | 62.10% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.6703 | 67.03% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7356 | 73.56% |
| Carcinogenicity (trinary) | Non-required | 0.7275 | 72.75% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.6146 | 61.46% |
| Skin irritation | - | 0.8220 | 82.20% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7528 | 75.28% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6427 | 64.27% |
| skin sensitisation | - | 0.9158 | 91.58% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5170 | 51.70% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8334 | 83.34% |
| Acute Oral Toxicity (c) | III | 0.5364 | 53.64% |
| Estrogen receptor binding | + | 0.8615 | 86.15% |
| Androgen receptor binding | + | 0.7050 | 70.50% |
| Thyroid receptor binding | + | 0.5808 | 58.08% |
| Glucocorticoid receptor binding | + | 0.7334 | 73.34% |
| Aromatase binding | + | 0.6584 | 65.84% |
| PPAR gamma | + | 0.6118 | 61.18% |
| Honey bee toxicity | - | 0.8865 | 88.65% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9943 | 99.43% |
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 | 90.46% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.18% | 93.65% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.48% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.29% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.18% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 84.26% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.69% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.44% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.38% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.50% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.07% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53327822 |
| LOTUS | LTS0170295 |
| wikiData | Q77379102 |