2,5-Dimethoxy-3,6-diphenylphenol
| Internal ID | adecda20-b0da-43fa-bba0-1f84903bc919 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | 2,5-dimethoxy-3,6-diphenylphenol |
| SMILES (Canonical) | COC1=C(C(=C(C(=C1)C2=CC=CC=C2)OC)O)C3=CC=CC=C3 |
| SMILES (Isomeric) | COC1=C(C(=C(C(=C1)C2=CC=CC=C2)OC)O)C3=CC=CC=C3 |
| InChI | InChI=1S/C20H18O3/c1-22-17-13-16(14-9-5-3-6-10-14)20(23-2)19(21)18(17)15-11-7-4-8-12-15/h3-13,21H,1-2H3 |
| InChI Key | QRVNGFCZEIHNOJ-UHFFFAOYSA-N |
| Popularity | 2 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 |
| 2,5-dimethoxy-3,6-diphenylphenol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.9128 | 91.28% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.9190 | 91.90% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.8977 | 89.77% |
| OATP1B3 inhibitior | + | 0.9723 | 97.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8966 | 89.66% |
| P-glycoprotein inhibitior | - | 0.5199 | 51.99% |
| P-glycoprotein substrate | - | 0.9406 | 94.06% |
| CYP3A4 substrate | - | 0.5784 | 57.84% |
| 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 | + | 0.7800 | 78.00% |
| 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 | + | 0.9304 | 93.04% |
| Skin irritation | - | 0.5622 | 56.22% |
| Skin corrosion | - | 0.9351 | 93.51% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7350 | 73.50% |
| Micronuclear | + | 0.5033 | 50.33% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7790 | 77.90% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6821 | 68.21% |
| Acute Oral Toxicity (c) | III | 0.6885 | 68.85% |
| Estrogen receptor binding | + | 0.9411 | 94.11% |
| Androgen receptor binding | + | 0.7657 | 76.57% |
| Thyroid receptor binding | + | 0.8109 | 81.09% |
| Glucocorticoid receptor binding | + | 0.7032 | 70.32% |
| Aromatase binding | + | 0.8536 | 85.36% |
| PPAR gamma | + | 0.6800 | 68.00% |
| Honey bee toxicity | - | 0.9552 | 95.52% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6651 | 66.51% |
| 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 | 96.20% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.81% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.92% | 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% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.00% | 99.15% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.12% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.68% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.51% | 95.50% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 85.87% | 98.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.55% | 96.00% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.79% | 94.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.40% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.80% | 93.99% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.03% | 95.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53244204 |
| LOTUS | LTS0016150 |
| wikiData | Q104196134 |