6-(2,3-Dibromo-4,5-dihydroxybenzyl)-2,3-dibromo-4,5-dihydroxy benzyl methyl ether
| Internal ID | 06992cd1-9ce5-4bc1-8eb8-2de57d33d1eb |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 3,4-dibromo-6-[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-5-(methoxymethyl)benzene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12Br4O5/c1-24-4-7-6(13(21)15(23)12(19)10(7)17)2-5-3-8(20)14(22)11(18)9(5)16/h3,20-23H,2,4H2,1H3 |
| InChI Key | QWSVGLPQWGUHDB-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H12Br4O5 |
| Molecular Weight | 591.90 g/mol |
| Exact Mass | 591.73773 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| 6-(2,3-dibromo-4,5-dihydroxybenzyl)-2,3-dibromo-4,5-dihydroxy benzyl methyl ether |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9364 | 93.64% |
| Caco-2 | - | 0.5994 | 59.94% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8629 | 86.29% |
| OATP2B1 inhibitior | + | 0.7202 | 72.02% |
| OATP1B1 inhibitior | + | 0.7836 | 78.36% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5774 | 57.74% |
| P-glycoprotein inhibitior | - | 0.8917 | 89.17% |
| P-glycoprotein substrate | - | 0.8906 | 89.06% |
| CYP3A4 substrate | - | 0.5288 | 52.88% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | + | 0.3530 | 35.30% |
| CYP3A4 inhibition | + | 0.5378 | 53.78% |
| CYP2C9 inhibition | + | 0.6238 | 62.38% |
| CYP2C19 inhibition | + | 0.5837 | 58.37% |
| CYP2D6 inhibition | - | 0.7404 | 74.04% |
| CYP1A2 inhibition | + | 0.7203 | 72.03% |
| CYP2C8 inhibition | + | 0.6446 | 64.46% |
| CYP inhibitory promiscuity | + | 0.5139 | 51.39% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7378 | 73.78% |
| Carcinogenicity (trinary) | Non-required | 0.5031 | 50.31% |
| Eye corrosion | - | 0.9735 | 97.35% |
| Eye irritation | + | 0.7412 | 74.12% |
| Skin irritation | - | 0.8059 | 80.59% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7397 | 73.97% |
| Micronuclear | - | 0.5826 | 58.26% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7497 | 74.97% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6476 | 64.76% |
| Acute Oral Toxicity (c) | III | 0.6797 | 67.97% |
| Estrogen receptor binding | + | 0.8235 | 82.35% |
| Androgen receptor binding | + | 0.7876 | 78.76% |
| Thyroid receptor binding | + | 0.5215 | 52.15% |
| Glucocorticoid receptor binding | + | 0.7417 | 74.17% |
| Aromatase binding | + | 0.5357 | 53.57% |
| PPAR gamma | + | 0.7530 | 75.30% |
| Honey bee toxicity | - | 0.8851 | 88.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 98.46% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.39% | 95.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.06% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.45% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.60% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.85% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.83% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.60% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.67% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.45% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.12% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.00% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.92% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11273349 |
| LOTUS | LTS0024417 |
| wikiData | Q105177823 |