2,4-Dimethoxy-3,6-diphenylphenol
| Internal ID | 037555e1-3a6c-4c43-81b0-4abc04eb313d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | 2,4-dimethoxy-3,6-diphenylphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H18O3/c1-22-17-13-16(14-9-5-3-6-10-14)19(21)20(23-2)18(17)15-11-7-4-8-12-15/h3-13,21H,1-2H3 |
| InChI Key | CKUKKYUXVNQTKK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H18O3 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.8319 | 83.19% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.9190 | 91.90% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.9030 | 90.30% |
| OATP1B3 inhibitior | + | 0.9723 | 97.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8869 | 88.69% |
| P-glycoprotein inhibitior | - | 0.5391 | 53.91% |
| P-glycoprotein substrate | - | 0.9230 | 92.30% |
| CYP3A4 substrate | - | 0.5602 | 56.02% |
| CYP2C9 substrate | - | 0.7845 | 78.45% |
| CYP2D6 substrate | + | 0.4222 | 42.22% |
| CYP3A4 inhibition | - | 0.8996 | 89.96% |
| CYP2C9 inhibition | - | 0.8681 | 86.81% |
| CYP2C19 inhibition | + | 0.7978 | 79.78% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | + | 0.6929 | 69.29% |
| CYP2C8 inhibition | + | 0.7912 | 79.12% |
| CYP inhibitory promiscuity | + | 0.6776 | 67.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7550 | 75.50% |
| Carcinogenicity (trinary) | Non-required | 0.5046 | 50.46% |
| Eye corrosion | - | 0.9430 | 94.30% |
| Eye irritation | + | 0.9242 | 92.42% |
| Skin irritation | - | 0.5622 | 56.22% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6476 | 64.76% |
| Micronuclear | + | 0.5033 | 50.33% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7790 | 77.90% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6932 | 69.32% |
| Acute Oral Toxicity (c) | III | 0.6885 | 68.85% |
| Estrogen receptor binding | + | 0.9450 | 94.50% |
| Androgen receptor binding | + | 0.7691 | 76.91% |
| Thyroid receptor binding | + | 0.8299 | 82.99% |
| Glucocorticoid receptor binding | + | 0.7067 | 70.67% |
| Aromatase binding | + | 0.8686 | 86.86% |
| PPAR gamma | + | 0.6706 | 67.06% |
| Honey bee toxicity | - | 0.9031 | 90.31% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9452 | 94.52% |
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 | 96.05% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.97% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.21% | 96.09% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 88.98% | 98.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.68% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.11% | 95.50% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.61% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.42% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.39% | 99.15% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.48% | 95.64% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.88% | 94.03% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.63% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.61% | 93.31% |
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 | 53244205 |
| LOTUS | LTS0048786 |
| wikiData | Q103817824 |