3,4,6-Tribromo-5-[(2,5-dibromo-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol
| Internal ID | 0f54b17a-427c-4620-bd46-782506400186 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 3,4,6-tribromo-5-[(2,5-dibromo-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H7Br5O4/c14-5-2-3(6(15)11(20)10(5)19)1-4-7(16)9(18)13(22)12(21)8(4)17/h2,19-22H,1H2 |
| InChI Key | CVTMBOIHOUULML-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C13H7Br5O4 |
| Molecular Weight | 626.70 g/mol |
| Exact Mass | 625.62202 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| BDBM50363493 |
| 3,4,6-tribromo-5-(2,5-dibromo-3,4-dihydroxybenzyl)benzene-1,2-diol |
![2D Structure of 3,4,6-Tribromo-5-[(2,5-dibromo-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/346-tribromo-5-25-dibromo-34-dihydroxyphenylmethylbenzene-12-diol.jpg "2D Structure of 3,4,6-Tribromo-5-[(2,5-dibromo-3,4-dihydroxyphenyl)methyl]benzene-1,2-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9020 | 90.20% |
| Caco-2 | - | 0.6537 | 65.37% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7971 | 79.71% |
| OATP2B1 inhibitior | - | 0.5619 | 56.19% |
| OATP1B1 inhibitior | + | 0.8352 | 83.52% |
| OATP1B3 inhibitior | + | 0.9141 | 91.41% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5937 | 59.37% |
| P-glycoprotein inhibitior | - | 0.9438 | 94.38% |
| P-glycoprotein substrate | - | 0.9310 | 93.10% |
| CYP3A4 substrate | - | 0.6799 | 67.99% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | + | 0.3716 | 37.16% |
| CYP3A4 inhibition | + | 0.5265 | 52.65% |
| CYP2C9 inhibition | + | 0.8617 | 86.17% |
| CYP2C19 inhibition | + | 0.6391 | 63.91% |
| CYP2D6 inhibition | - | 0.7914 | 79.14% |
| CYP1A2 inhibition | + | 0.8153 | 81.53% |
| CYP2C8 inhibition | - | 0.6854 | 68.54% |
| CYP inhibitory promiscuity | + | 0.7626 | 76.26% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6092 | 60.92% |
| Carcinogenicity (trinary) | Non-required | 0.4436 | 44.36% |
| Eye corrosion | - | 0.8884 | 88.84% |
| Eye irritation | + | 0.9386 | 93.86% |
| Skin irritation | - | 0.5268 | 52.68% |
| Skin corrosion | - | 0.9115 | 91.15% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5766 | 57.66% |
| Micronuclear | + | 0.6459 | 64.59% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | + | 0.6589 | 65.89% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8974 | 89.74% |
| Acute Oral Toxicity (c) | III | 0.7278 | 72.78% |
| Estrogen receptor binding | - | 0.5693 | 56.93% |
| Androgen receptor binding | + | 0.7366 | 73.66% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6958 | 69.58% |
| Aromatase binding | - | 0.6004 | 60.04% |
| PPAR gamma | + | 0.7689 | 76.89% |
| Honey bee toxicity | - | 0.9079 | 90.79% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 | 98.27% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 97.60% | 83.57% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.78% | 95.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.92% | 89.34% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.11% | 89.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.08% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.64% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.03% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.31% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21778117 |
| LOTUS | LTS0252066 |
| wikiData | Q104970990 |