[2,5-Dimethoxy-3,6-bis(4-methoxyphenyl)phenyl] acetate
| Internal ID | 26b70090-f6d6-4e70-9fa4-1935bbe6d489 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | [2,5-dimethoxy-3,6-bis(4-methoxyphenyl)phenyl] acetate |
| SMILES (Canonical) | CC(=O)OC1=C(C(=CC(=C1C2=CC=C(C=C2)OC)OC)C3=CC=C(C=C3)OC)OC |
| SMILES (Isomeric) | CC(=O)OC1=C(C(=CC(=C1C2=CC=C(C=C2)OC)OC)C3=CC=C(C=C3)OC)OC |
| InChI | InChI=1S/C24H24O6/c1-15(25)30-24-22(17-8-12-19(27-3)13-9-17)21(28-4)14-20(23(24)29-5)16-6-10-18(26-2)11-7-16/h6-14H,1-5H3 |
| InChI Key | HEWIARQFKJIMQO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H24O6 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [2,5-Dimethoxy-3,6-bis(4-methoxyphenyl)phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/25-dimethoxy-36-bis4-methoxyphenylphenyl-acetate.jpg "2D Structure of [2,5-Dimethoxy-3,6-bis(4-methoxyphenyl)phenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.8429 | 84.29% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8956 | 89.56% |
| OATP2B1 inhibitior | - | 0.8638 | 86.38% |
| OATP1B1 inhibitior | + | 0.9398 | 93.98% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9823 | 98.23% |
| P-glycoprotein inhibitior | + | 0.8903 | 89.03% |
| P-glycoprotein substrate | - | 0.9230 | 92.30% |
| CYP3A4 substrate | + | 0.5124 | 51.24% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8196 | 81.96% |
| CYP3A4 inhibition | - | 0.7831 | 78.31% |
| CYP2C9 inhibition | - | 0.9044 | 90.44% |
| CYP2C19 inhibition | + | 0.5610 | 56.10% |
| CYP2D6 inhibition | - | 0.9740 | 97.40% |
| CYP1A2 inhibition | + | 0.7368 | 73.68% |
| CYP2C8 inhibition | + | 0.5532 | 55.32% |
| CYP inhibitory promiscuity | + | 0.6854 | 68.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7243 | 72.43% |
| Carcinogenicity (trinary) | Non-required | 0.5109 | 51.09% |
| Eye corrosion | - | 0.9677 | 96.77% |
| Eye irritation | + | 0.6348 | 63.48% |
| Skin irritation | - | 0.8488 | 84.88% |
| Skin corrosion | - | 0.9905 | 99.05% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8364 | 83.64% |
| Micronuclear | + | 0.5707 | 57.07% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9656 | 96.56% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5836 | 58.36% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4809 | 48.09% |
| Acute Oral Toxicity (c) | III | 0.5465 | 54.65% |
| Estrogen receptor binding | + | 0.9253 | 92.53% |
| Androgen receptor binding | + | 0.8993 | 89.93% |
| Thyroid receptor binding | + | 0.6867 | 68.67% |
| Glucocorticoid receptor binding | + | 0.8793 | 87.93% |
| Aromatase binding | + | 0.6745 | 67.45% |
| PPAR gamma | + | 0.7237 | 72.37% |
| Honey bee toxicity | - | 0.9022 | 90.22% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.9888 | 98.88% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.87% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.83% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.55% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.33% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.16% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.73% | 90.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 90.11% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.21% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.15% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.78% | 86.92% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.44% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.01% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.71% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.32% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.46% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.31% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.11% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.89% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.77% | 89.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 80.65% | 91.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11004094 |
| LOTUS | LTS0176232 |
| wikiData | Q105027082 |