[2,4,5-Triacetyloxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate
| Internal ID | 4ec211ca-c1da-4c41-b8ef-7dbdd004562a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | [2,4,5-triacetyloxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H22O10/c1-13(27)33-23-21(17-5-9-19(31)10-6-17)25(35-15(3)29)26(36-16(4)30)22(24(23)34-14(2)28)18-7-11-20(32)12-8-18/h5-12,31-32H,1-4H3 |
| InChI Key | UMJFGLNAUQKBET-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H22O10 |
| Molecular Weight | 494.40 g/mol |
| Exact Mass | 494.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| SCHEMBL29357956 |
![2D Structure of [2,4,5-Triacetyloxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/245-triacetyloxy-36-bis4-hydroxyphenylphenyl-acetate.jpg "2D Structure of [2,4,5-Triacetyloxy-3,6-bis(4-hydroxyphenyl)phenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9738 | 97.38% |
| Caco-2 | - | 0.6955 | 69.55% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.9235 | 92.35% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9234 | 92.34% |
| OATP1B3 inhibitior | - | 0.5000 | 50.00% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9631 | 96.31% |
| P-glycoprotein inhibitior | + | 0.7200 | 72.00% |
| P-glycoprotein substrate | - | 0.9703 | 97.03% |
| CYP3A4 substrate | - | 0.6163 | 61.63% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8383 | 83.83% |
| CYP3A4 inhibition | - | 0.9469 | 94.69% |
| CYP2C9 inhibition | - | 0.6869 | 68.69% |
| CYP2C19 inhibition | - | 0.8845 | 88.45% |
| CYP2D6 inhibition | - | 0.9241 | 92.41% |
| CYP1A2 inhibition | - | 0.6621 | 66.21% |
| CYP2C8 inhibition | - | 0.5870 | 58.70% |
| CYP inhibitory promiscuity | - | 0.7426 | 74.26% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7308 | 73.08% |
| Carcinogenicity (trinary) | Non-required | 0.6040 | 60.40% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.5205 | 52.05% |
| Skin irritation | - | 0.8404 | 84.04% |
| Skin corrosion | - | 0.9639 | 96.39% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4319 | 43.19% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6322 | 63.22% |
| skin sensitisation | - | 0.9350 | 93.50% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5503 | 55.03% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6872 | 68.72% |
| Acute Oral Toxicity (c) | III | 0.5574 | 55.74% |
| Estrogen receptor binding | + | 0.8231 | 82.31% |
| Androgen receptor binding | + | 0.8777 | 87.77% |
| Thyroid receptor binding | - | 0.6273 | 62.73% |
| Glucocorticoid receptor binding | + | 0.6798 | 67.98% |
| Aromatase binding | - | 0.5871 | 58.71% |
| PPAR gamma | + | 0.6223 | 62.23% |
| Honey bee toxicity | - | 0.8306 | 83.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6905 | 69.05% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.15% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.42% | 94.45% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 88.38% | 95.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.69% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.07% | 98.35% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.80% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.60% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.59% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.42% | 89.00% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.03% | 97.53% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86302374 |
| LOTUS | LTS0115375 |
| wikiData | Q105275586 |