2-(2,3,5-Tribromo-4-hydroxyphenoxy)-3,5,6-tribromohydroquinone
| Internal ID | 5a06b11b-b569-4d97-9258-a1869f2be6a1 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers > Bromodiphenyl ethers |
| IUPAC Name | 2,3,5-tribromo-6-(2,3,5-tribromo-4-hydroxyphenoxy)benzene-1,4-diol |
| SMILES (Canonical) | C1=C(C(=C(C(=C1Br)O)Br)Br)OC2=C(C(=C(C(=C2Br)O)Br)Br)O |
| SMILES (Isomeric) | C1=C(C(=C(C(=C1Br)O)Br)Br)OC2=C(C(=C(C(=C2Br)O)Br)Br)O |
| InChI | InChI=1S/C12H4Br6O4/c13-2-1-3(4(14)5(15)9(2)19)22-12-8(18)10(20)6(16)7(17)11(12)21/h1,19-21H |
| InChI Key | YVNRRSFNIFAZMQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H4Br6O4 |
| Molecular Weight | 691.60 g/mol |
| Exact Mass | 691.51484 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 7.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9730 | 97.30% |
| Caco-2 | - | 0.7524 | 75.24% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7852 | 78.52% |
| OATP2B1 inhibitior | - | 0.7093 | 70.93% |
| OATP1B1 inhibitior | + | 0.9152 | 91.52% |
| OATP1B3 inhibitior | + | 0.9234 | 92.34% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5075 | 50.75% |
| P-glycoprotein inhibitior | - | 0.9377 | 93.77% |
| P-glycoprotein substrate | - | 0.9663 | 96.63% |
| CYP3A4 substrate | - | 0.6424 | 64.24% |
| CYP2C9 substrate | - | 0.7828 | 78.28% |
| CYP2D6 substrate | - | 0.6883 | 68.83% |
| CYP3A4 inhibition | - | 0.8050 | 80.50% |
| CYP2C9 inhibition | + | 0.8360 | 83.60% |
| CYP2C19 inhibition | + | 0.7956 | 79.56% |
| CYP2D6 inhibition | - | 0.8996 | 89.96% |
| CYP1A2 inhibition | + | 0.8939 | 89.39% |
| CYP2C8 inhibition | - | 0.5732 | 57.32% |
| CYP inhibitory promiscuity | + | 0.8125 | 81.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6709 | 67.09% |
| Carcinogenicity (trinary) | Non-required | 0.4054 | 40.54% |
| Eye corrosion | - | 0.9190 | 91.90% |
| Eye irritation | + | 0.9560 | 95.60% |
| Skin irritation | - | 0.5890 | 58.90% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7764 | 77.64% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.7053 | 70.53% |
| skin sensitisation | + | 0.5830 | 58.30% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6337 | 63.37% |
| Acute Oral Toxicity (c) | III | 0.6913 | 69.13% |
| Estrogen receptor binding | + | 0.6623 | 66.23% |
| Androgen receptor binding | + | 0.6837 | 68.37% |
| Thyroid receptor binding | + | 0.7309 | 73.09% |
| Glucocorticoid receptor binding | + | 0.7434 | 74.34% |
| Aromatase binding | + | 0.5854 | 58.54% |
| PPAR gamma | + | 0.8677 | 86.77% |
| Honey bee toxicity | - | 0.8894 | 88.94% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7001 | 70.01% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.81% | 83.57% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.05% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.22% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.98% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.17% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.42% | 89.62% |
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 | 13723731 |
| LOTUS | LTS0152650 |
| wikiData | Q105365683 |