3,4-dihydroxy-2-(3-hydroxy-4-methoxy-2,5-diphenylphenoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
| Internal ID | 8f1a692c-fc45-480d-babb-a09e5ccdaba5 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | 3,4-dihydroxy-2-(3-hydroxy-4-methoxy-2,5-diphenylphenoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H22O8/c1-31-23-16(14-8-4-2-5-9-14)12-18(20(22(23)28)15-10-6-3-7-11-15)32-25-21(27)17(26)13-19(33-25)24(29)30/h2-13,17,21,25-28H,1H3,(H,29,30) |
| InChI Key | DWAQMWPHCVWJMI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H22O8 |
| Molecular Weight | 450.40 g/mol |
| Exact Mass | 450.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9366 | 93.66% |
| Caco-2 | - | 0.8756 | 87.56% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8073 | 80.73% |
| OATP2B1 inhibitior | + | 0.7118 | 71.18% |
| OATP1B1 inhibitior | + | 0.8757 | 87.57% |
| OATP1B3 inhibitior | + | 0.9769 | 97.69% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6851 | 68.51% |
| P-glycoprotein inhibitior | - | 0.5091 | 50.91% |
| P-glycoprotein substrate | - | 0.8265 | 82.65% |
| CYP3A4 substrate | + | 0.5689 | 56.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.9037 | 90.37% |
| CYP2C9 inhibition | - | 0.6073 | 60.73% |
| CYP2C19 inhibition | + | 0.7120 | 71.20% |
| CYP2D6 inhibition | - | 0.9481 | 94.81% |
| CYP1A2 inhibition | - | 0.7206 | 72.06% |
| CYP2C8 inhibition | + | 0.7188 | 71.88% |
| CYP inhibitory promiscuity | + | 0.7476 | 74.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9111 | 91.11% |
| Carcinogenicity (trinary) | Non-required | 0.5016 | 50.16% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.7296 | 72.96% |
| Skin irritation | - | 0.6879 | 68.79% |
| Skin corrosion | - | 0.9418 | 94.18% |
| Ames mutagenesis | - | 0.6823 | 68.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4090 | 40.90% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8735 | 87.35% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7255 | 72.55% |
| Acute Oral Toxicity (c) | III | 0.5093 | 50.93% |
| Estrogen receptor binding | + | 0.6773 | 67.73% |
| Androgen receptor binding | + | 0.6814 | 68.14% |
| Thyroid receptor binding | + | 0.5837 | 58.37% |
| Glucocorticoid receptor binding | + | 0.6654 | 66.54% |
| Aromatase binding | - | 0.5854 | 58.54% |
| PPAR gamma | + | 0.6354 | 63.54% |
| Honey bee toxicity | - | 0.8584 | 85.84% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9763 | 97.63% |
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 | 97.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.87% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.37% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.75% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.55% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.32% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.99% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.79% | 99.15% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 87.94% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.01% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.55% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.27% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.20% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.38% | 98.75% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.00% | 94.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163057559 |
| LOTUS | LTS0204945 |
| wikiData | Q103818747 |