3',4,4''-Trimethoxy-[1,1':4',1''-terphenyl]-2',6'-diyl diacetate
| Internal ID | eefb4d63-bbe8-4c79-a240-15f6077e8595 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | [3-acetyloxy-4-methoxy-2,5-bis(4-methoxyphenyl)phenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H24O7/c1-15(26)31-22-14-21(17-6-10-19(28-3)11-7-17)24(30-5)25(32-16(2)27)23(22)18-8-12-20(29-4)13-9-18/h6-14H,1-5H3 |
| InChI Key | LDYTYKSLRKMUJI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H24O7 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.90 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| 164124-65-6 |
![2D Structure of 3',4,4''-Trimethoxy-[1,1':4',1''-terphenyl]-2',6'-diyl diacetate](https://plantaedb.com/storage/docs/compounds/2023/11/3-acetyloxy-4-methoxy-25-bis4-methoxyphenylphenyl-acetate.jpg "2D Structure of 3',4,4''-Trimethoxy-[1,1':4',1''-terphenyl]-2',6'-diyl diacetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.6807 | 68.07% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8979 | 89.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9381 | 93.81% |
| OATP1B3 inhibitior | + | 0.8961 | 89.61% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9661 | 96.61% |
| P-glycoprotein inhibitior | + | 0.8948 | 89.48% |
| P-glycoprotein substrate | - | 0.9154 | 91.54% |
| CYP3A4 substrate | + | 0.5074 | 50.74% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.8196 | 81.96% |
| CYP3A4 inhibition | - | 0.8369 | 83.69% |
| CYP2C9 inhibition | - | 0.8972 | 89.72% |
| CYP2C19 inhibition | - | 0.7380 | 73.80% |
| CYP2D6 inhibition | - | 0.9644 | 96.44% |
| CYP1A2 inhibition | + | 0.7914 | 79.14% |
| CYP2C8 inhibition | + | 0.4823 | 48.23% |
| CYP inhibitory promiscuity | - | 0.5243 | 52.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7117 | 71.17% |
| Carcinogenicity (trinary) | Non-required | 0.5363 | 53.63% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | + | 0.5651 | 56.51% |
| Skin irritation | - | 0.8827 | 88.27% |
| Skin corrosion | - | 0.9812 | 98.12% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8091 | 80.91% |
| Micronuclear | + | 0.5907 | 59.07% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9647 | 96.47% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5836 | 58.36% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4518 | 45.18% |
| Acute Oral Toxicity (c) | III | 0.5637 | 56.37% |
| Estrogen receptor binding | + | 0.9264 | 92.64% |
| Androgen receptor binding | + | 0.9243 | 92.43% |
| Thyroid receptor binding | + | 0.5805 | 58.05% |
| Glucocorticoid receptor binding | + | 0.8307 | 83.07% |
| Aromatase binding | + | 0.5245 | 52.45% |
| PPAR gamma | + | 0.7415 | 74.15% |
| Honey bee toxicity | - | 0.8990 | 89.90% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6249 | 62.49% |
| Fish aquatic toxicity | + | 0.9923 | 99.23% |
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 | 94.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.57% | 98.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 91.30% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.90% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.76% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.23% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.83% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.48% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.33% | 96.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.37% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.24% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.13% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.93% | 95.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.78% | 93.31% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.52% | 97.21% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.93% | 81.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.10% | 91.19% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 80.93% | 96.47% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.21% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11812155 |
| LOTUS | LTS0269983 |
| wikiData | Q105150449 |