3,6-Bis(4-hydroxyphenyl)-2,4-dimethoxyphenol
| Internal ID | c785caa1-9dfe-471e-bc82-815769f6f03a |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Terphenyls > P-terphenyls |
| IUPAC Name | 3,6-bis(4-hydroxyphenyl)-2,4-dimethoxyphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H18O5/c1-24-17-11-16(12-3-7-14(21)8-4-12)19(23)20(25-2)18(17)13-5-9-15(22)10-6-13/h3-11,21-23H,1-2H3 |
| InChI Key | OECHAPVPQZVLGG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H18O5 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | + | 0.5731 | 57.31% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8904 | 89.04% |
| OATP2B1 inhibitior | - | 0.5649 | 56.49% |
| OATP1B1 inhibitior | + | 0.8619 | 86.19% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9097 | 90.97% |
| P-glycoprotein inhibitior | - | 0.5409 | 54.09% |
| P-glycoprotein substrate | - | 0.8823 | 88.23% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7845 | 78.45% |
| CYP2D6 substrate | + | 0.4222 | 42.22% |
| CYP3A4 inhibition | - | 0.8427 | 84.27% |
| CYP2C9 inhibition | - | 0.5436 | 54.36% |
| CYP2C19 inhibition | + | 0.8018 | 80.18% |
| CYP2D6 inhibition | - | 0.8904 | 89.04% |
| CYP1A2 inhibition | + | 0.7255 | 72.55% |
| CYP2C8 inhibition | + | 0.9014 | 90.14% |
| CYP inhibitory promiscuity | + | 0.7637 | 76.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7450 | 74.50% |
| Carcinogenicity (trinary) | Non-required | 0.5724 | 57.24% |
| Eye corrosion | - | 0.9680 | 96.80% |
| Eye irritation | + | 0.8614 | 86.14% |
| Skin irritation | - | 0.7050 | 70.50% |
| Skin corrosion | - | 0.8949 | 89.49% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4149 | 41.49% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5824 | 58.24% |
| skin sensitisation | - | 0.8438 | 84.38% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6798 | 67.98% |
| Acute Oral Toxicity (c) | III | 0.6660 | 66.60% |
| Estrogen receptor binding | + | 0.8995 | 89.95% |
| Androgen receptor binding | + | 0.8826 | 88.26% |
| Thyroid receptor binding | + | 0.8152 | 81.52% |
| Glucocorticoid receptor binding | + | 0.8714 | 87.14% |
| Aromatase binding | + | 0.8436 | 84.36% |
| PPAR gamma | + | 0.7334 | 73.34% |
| Honey bee toxicity | - | 0.8750 | 87.50% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9601 | 96.01% |
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 |
|---|---|---|---|---|
| CHEMBL242 | Q92731 | Estrogen receptor beta | 98.18% | 98.35% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.01% | 95.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.89% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.67% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL4355 | O14976 | Serine/threonine-protein kinase GAK | 88.87% | 89.32% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.67% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.49% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.47% | 94.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.40% | 95.78% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.70% | 91.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.46% | 86.92% |
| CHEMBL3438 | Q05513 | Protein kinase C zeta | 84.45% | 88.48% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.02% | 90.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 82.77% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.37% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.72% | 95.56% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.67% | 93.31% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.59% | 93.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.54% | 98.75% |
| CHEMBL3194 | P02766 | Transthyretin | 80.34% | 90.71% |
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 | 162925358 |
| LOTUS | LTS0022110 |
| wikiData | Q105190181 |