[2-Acetyloxy-3-(3,4-dihydroxyphenyl)-4,5-dihydroxy-6-(4-hydroxyphenyl)phenyl] acetate
| Internal ID | 4ac145ae-e037-40a8-a659-eb6390b2af15 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | [2-acetyloxy-3-(3,4-dihydroxyphenyl)-4,5-dihydroxy-6-(4-hydroxyphenyl)phenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H18O9/c1-10(23)30-21-17(12-3-6-14(25)7-4-12)19(28)20(29)18(22(21)31-11(2)24)13-5-8-15(26)16(27)9-13/h3-9,25-29H,1-2H3 |
| InChI Key | ZJYMCBIUBPWIGC-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C22H18O9 |
| Molecular Weight | 426.40 g/mol |
| Exact Mass | 426.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.40 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| 2',3'-diacetoxy-3,4,5',6',4''-pentahydroxy-p-terphenyl |
| CHEMBL1972790 |
| CHEBI:199371 |
| 3,4,4'',5',6'-Pentahydroxy-1,1':4',1''-terphenyl-2',3'-diyl diacetate |
| NSC-617425 |
| [2-acetyloxy-3-(3,4-dihydroxyphenyl)-4,5-dihydroxy-6-(4-hydroxyphenyl)phenyl] acetate |
| NCI60_005263 |
| [2-acetoxy-3-(3,4-dihydroxyphenyl)-4,5-dihydroxy-6-(4-hydroxyphenyl)phenyl] acetate |
![2D Structure of [2-Acetyloxy-3-(3,4-dihydroxyphenyl)-4,5-dihydroxy-6-(4-hydroxyphenyl)phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2-acetoxy-3-34-dihydroxyphenyl-45-dihydroxy-6-4-hydroxyphenylphenyl-acetate.jpg "2D Structure of [2-Acetyloxy-3-(3,4-dihydroxyphenyl)-4,5-dihydroxy-6-(4-hydroxyphenyl)phenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9548 | 95.48% |
| Caco-2 | - | 0.7540 | 75.40% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.9281 | 92.81% |
| OATP2B1 inhibitior | - | 0.5624 | 56.24% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | + | 0.8193 | 81.93% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8884 | 88.84% |
| P-glycoprotein inhibitior | - | 0.5698 | 56.98% |
| P-glycoprotein substrate | - | 0.9398 | 93.98% |
| CYP3A4 substrate | - | 0.5212 | 52.12% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8425 | 84.25% |
| CYP3A4 inhibition | - | 0.9532 | 95.32% |
| CYP2C9 inhibition | - | 0.5784 | 57.84% |
| CYP2C19 inhibition | - | 0.8862 | 88.62% |
| CYP2D6 inhibition | - | 0.9309 | 93.09% |
| CYP1A2 inhibition | - | 0.6355 | 63.55% |
| CYP2C8 inhibition | + | 0.7993 | 79.93% |
| CYP inhibitory promiscuity | - | 0.8378 | 83.78% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7508 | 75.08% |
| Carcinogenicity (trinary) | Non-required | 0.6343 | 63.43% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | + | 0.6728 | 67.28% |
| Skin irritation | - | 0.7588 | 75.88% |
| Skin corrosion | - | 0.8955 | 89.55% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3977 | 39.77% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8861 | 88.61% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5879 | 58.79% |
| Acute Oral Toxicity (c) | III | 0.6254 | 62.54% |
| Estrogen receptor binding | + | 0.8777 | 87.77% |
| Androgen receptor binding | + | 0.8943 | 89.43% |
| Thyroid receptor binding | - | 0.5073 | 50.73% |
| Glucocorticoid receptor binding | + | 0.7593 | 75.93% |
| Aromatase binding | - | 0.5584 | 55.84% |
| PPAR gamma | + | 0.6406 | 64.06% |
| Honey bee toxicity | - | 0.8180 | 81.80% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5805 | 58.05% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.80% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.50% | 99.15% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.50% | 95.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.39% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.27% | 94.45% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 90.30% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.67% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.49% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.96% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.31% | 93.10% |
| CHEMBL3194 | P02766 | Transthyretin | 83.65% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.48% | 94.73% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 83.13% | 97.53% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.08% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.20% | 94.00% |
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 | 357890 |
| LOTUS | LTS0122661 |
| wikiData | Q75065474 |