2',3',4''-Triacetoxy-3,4,5',6'-tetrahydroxy-p-terphenyl
| Internal ID | 29befaaf-c643-4b72-b7c8-03f9a12b07d4 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | [4-[2,3-diacetyloxy-4-(3,4-dihydroxyphenyl)-5,6-dihydroxyphenyl]phenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H20O10/c1-11(25)32-16-7-4-14(5-8-16)19-21(30)22(31)20(15-6-9-17(28)18(29)10-15)24(34-13(3)27)23(19)33-12(2)26/h4-10,28-31H,1-3H3 |
| InChI Key | GFPQQRUJIIXVNE-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H20O10 |
| Molecular Weight | 468.40 g/mol |
| Exact Mass | 468.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| 2',3',4''-triacetoxy-3,4,5',6'-tetrahydroxy-p-terphenyl |
| [1,1':4',1''-Terphenyl]-2',3,3',4,4'',5',6'-heptol, 2',3',4''-triacetate |
| 111216-42-3 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9551 | 95.51% |
| Caco-2 | - | 0.7624 | 76.24% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.9172 | 91.72% |
| OATP2B1 inhibitior | - | 0.7140 | 71.40% |
| OATP1B1 inhibitior | + | 0.9455 | 94.55% |
| OATP1B3 inhibitior | - | 0.4077 | 40.77% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9524 | 95.24% |
| P-glycoprotein inhibitior | + | 0.5891 | 58.91% |
| P-glycoprotein substrate | - | 0.9624 | 96.24% |
| CYP3A4 substrate | - | 0.5111 | 51.11% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8425 | 84.25% |
| CYP3A4 inhibition | - | 0.9450 | 94.50% |
| CYP2C9 inhibition | - | 0.8151 | 81.51% |
| CYP2C19 inhibition | - | 0.9383 | 93.83% |
| CYP2D6 inhibition | - | 0.9422 | 94.22% |
| CYP1A2 inhibition | - | 0.6239 | 62.39% |
| CYP2C8 inhibition | + | 0.6963 | 69.63% |
| CYP inhibitory promiscuity | - | 0.8491 | 84.91% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7508 | 75.08% |
| Carcinogenicity (trinary) | Non-required | 0.6111 | 61.11% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.6301 | 63.01% |
| Skin irritation | - | 0.8266 | 82.66% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3647 | 36.47% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9103 | 91.03% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5842 | 58.42% |
| Acute Oral Toxicity (c) | III | 0.5936 | 59.36% |
| Estrogen receptor binding | + | 0.8849 | 88.49% |
| Androgen receptor binding | + | 0.9217 | 92.17% |
| Thyroid receptor binding | - | 0.5195 | 51.95% |
| Glucocorticoid receptor binding | + | 0.8002 | 80.02% |
| Aromatase binding | - | 0.4931 | 49.31% |
| PPAR gamma | + | 0.6836 | 68.36% |
| Honey bee toxicity | - | 0.8052 | 80.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 99.16% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.78% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.66% | 98.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 91.79% | 92.68% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.67% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.72% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.62% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.54% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.88% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.32% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.90% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.38% | 95.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.92% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.23% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13943926 |
| LOTUS | LTS0054622 |
| wikiData | Q104167121 |