2,4-Dibromo-6-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl]benzene-1,3-diol
| Internal ID | a460e66b-3340-49f0-bde0-99489521d757 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 2,4-dibromo-6-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl]benzene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H8Br4O4/c14-6-2-4(10(18)8(16)12(6)20)1-5-3-7(15)13(21)9(17)11(5)19/h2-3,18-21H,1H2 |
| InChI Key | RDBMXGBCWNDMST-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H8Br4O4 |
| Molecular Weight | 547.80 g/mol |
| Exact Mass | 547.71151 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.15 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2,4-Dibromo-6-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl]benzene-1,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/24-dibromo-6-35-dibromo-24-dihydroxyphenylmethylbenzene-13-diol.jpg "2D Structure of 2,4-Dibromo-6-[(3,5-dibromo-2,4-dihydroxyphenyl)methyl]benzene-1,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9411 | 94.11% |
| Caco-2 | - | 0.7659 | 76.59% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7630 | 76.30% |
| OATP2B1 inhibitior | - | 0.5532 | 55.32% |
| OATP1B1 inhibitior | + | 0.8665 | 86.65% |
| OATP1B3 inhibitior | + | 0.8316 | 83.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6416 | 64.16% |
| P-glycoprotein inhibitior | - | 0.9406 | 94.06% |
| P-glycoprotein substrate | - | 0.9686 | 96.86% |
| CYP3A4 substrate | - | 0.7395 | 73.95% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | + | 0.4159 | 41.59% |
| CYP3A4 inhibition | + | 0.5325 | 53.25% |
| CYP2C9 inhibition | + | 0.8320 | 83.20% |
| CYP2C19 inhibition | + | 0.7182 | 71.82% |
| CYP2D6 inhibition | - | 0.8925 | 89.25% |
| CYP1A2 inhibition | + | 0.7164 | 71.64% |
| CYP2C8 inhibition | - | 0.8480 | 84.80% |
| CYP inhibitory promiscuity | + | 0.8546 | 85.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6868 | 68.68% |
| Carcinogenicity (trinary) | Non-required | 0.5701 | 57.01% |
| Eye corrosion | - | 0.9399 | 93.99% |
| Eye irritation | + | 0.9642 | 96.42% |
| Skin irritation | + | 0.4944 | 49.44% |
| Skin corrosion | - | 0.8996 | 89.96% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5602 | 56.02% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | + | 0.6749 | 67.49% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.8577 | 85.77% |
| Acute Oral Toxicity (c) | III | 0.5346 | 53.46% |
| Estrogen receptor binding | - | 0.4932 | 49.32% |
| Androgen receptor binding | + | 0.7264 | 72.64% |
| Thyroid receptor binding | - | 0.5431 | 54.31% |
| Glucocorticoid receptor binding | + | 0.6849 | 68.49% |
| Aromatase binding | - | 0.5377 | 53.77% |
| PPAR gamma | + | 0.7412 | 74.12% |
| Honey bee toxicity | - | 0.9374 | 93.74% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9919 | 99.19% |
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 | 98.24% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.47% | 83.57% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.00% | 89.34% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.95% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.34% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.73% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.28% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44446407 |
| LOTUS | LTS0036326 |
| wikiData | Q105234131 |