[2,4-Dihydroxy-3,6-bis(4-hydroxyphenyl)-5-methoxyphenyl] 2-phenylacetate
| Internal ID | d9222934-3b42-40ee-8608-3f894f8413ac |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | [2,4-dihydroxy-3,6-bis(4-hydroxyphenyl)-5-methoxyphenyl] 2-phenylacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H22O7/c1-33-26-23(18-9-13-20(29)14-10-18)27(34-21(30)15-16-5-3-2-4-6-16)25(32)22(24(26)31)17-7-11-19(28)12-8-17/h2-14,28-29,31-32H,15H2,1H3 |
| InChI Key | SYSPOIXNPGKJNE-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H22O7 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.00 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [2,4-Dihydroxy-3,6-bis(4-hydroxyphenyl)-5-methoxyphenyl] 2-phenylacetate](https://plantaedb.com/storage/docs/compounds/2023/11/24-dihydroxy-36-bis4-hydroxyphenyl-5-methoxyphenyl-2-phenylacetate.jpg "2D Structure of [2,4-Dihydroxy-3,6-bis(4-hydroxyphenyl)-5-methoxyphenyl] 2-phenylacetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9522 | 95.22% |
| Caco-2 | - | 0.6900 | 69.00% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8353 | 83.53% |
| OATP2B1 inhibitior | - | 0.5683 | 56.83% |
| OATP1B1 inhibitior | + | 0.8622 | 86.22% |
| OATP1B3 inhibitior | + | 0.8065 | 80.65% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9201 | 92.01% |
| P-glycoprotein inhibitior | + | 0.7903 | 79.03% |
| P-glycoprotein substrate | - | 0.8762 | 87.62% |
| CYP3A4 substrate | + | 0.5229 | 52.29% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7450 | 74.50% |
| CYP3A4 inhibition | - | 0.7455 | 74.55% |
| CYP2C9 inhibition | + | 0.6680 | 66.80% |
| CYP2C19 inhibition | - | 0.5075 | 50.75% |
| CYP2D6 inhibition | - | 0.8782 | 87.82% |
| CYP1A2 inhibition | - | 0.6958 | 69.58% |
| CYP2C8 inhibition | + | 0.8594 | 85.94% |
| CYP inhibitory promiscuity | + | 0.5742 | 57.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8134 | 81.34% |
| Carcinogenicity (trinary) | Non-required | 0.6892 | 68.92% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.4894 | 48.94% |
| Skin irritation | - | 0.7156 | 71.56% |
| Skin corrosion | - | 0.9287 | 92.87% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6441 | 64.41% |
| Micronuclear | + | 0.7177 | 71.77% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8920 | 89.20% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7632 | 76.32% |
| Acute Oral Toxicity (c) | III | 0.6840 | 68.40% |
| Estrogen receptor binding | + | 0.9236 | 92.36% |
| Androgen receptor binding | + | 0.8005 | 80.05% |
| Thyroid receptor binding | + | 0.5520 | 55.20% |
| Glucocorticoid receptor binding | + | 0.8054 | 80.54% |
| Aromatase binding | + | 0.5401 | 54.01% |
| PPAR gamma | + | 0.7592 | 75.92% |
| Honey bee toxicity | - | 0.9059 | 90.59% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5045 | 50.45% |
| Fish aquatic toxicity | + | 0.9469 | 94.69% |
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 | 97.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.56% | 96.09% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 93.27% | 95.64% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.90% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.87% | 85.14% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.47% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.54% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.31% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.73% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.01% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.91% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.71% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.14% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.69% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.82% | 98.75% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.39% | 94.23% |
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 | 163073927 |
| LOTUS | LTS0255269 |
| wikiData | Q105263759 |