6-Bromo-3-(2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy)-4-(hydroxymethyl)benzene-1,2-diol
| Internal ID | 73fc9770-81da-4a85-b2f7-6c08359e3bcb |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers > Bromodiphenyl ethers |
| IUPAC Name | 6-bromo-3-[2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy]-4-(hydroxymethyl)benzene-1,2-diol |
| SMILES (Canonical) | C1=C(C(=C(C(=C1Br)O)O)OC2=C(C(=CC(=C2O)Br)CO)Br)CO |
| SMILES (Isomeric) | C1=C(C(=C(C(=C1Br)O)O)OC2=C(C(=CC(=C2O)Br)CO)Br)CO |
| InChI | InChI=1S/C14H11Br3O6/c15-7-2-6(4-19)13(12(22)10(7)20)23-14-9(17)5(3-18)1-8(16)11(14)21/h1-2,18-22H,3-4H2 |
| InChI Key | VROPXEOEAVUYAZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H11Br3O6 |
| Molecular Weight | 514.94 g/mol |
| Exact Mass | 513.80853 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.87 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| 6-bromo-3-(2,5-dibromo-6-hydroxy-3-(hydroxymethyl)phenoxy)-4-(hydroxymethyl)benzene-1,2-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8617 | 86.17% |
| Caco-2 | - | 0.7531 | 75.31% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7733 | 77.33% |
| OATP2B1 inhibitior | + | 0.5808 | 58.08% |
| OATP1B1 inhibitior | + | 0.8532 | 85.32% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5459 | 54.59% |
| P-glycoprotein inhibitior | - | 0.8982 | 89.82% |
| P-glycoprotein substrate | - | 0.9324 | 93.24% |
| CYP3A4 substrate | - | 0.6083 | 60.83% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7466 | 74.66% |
| CYP3A4 inhibition | - | 0.7036 | 70.36% |
| CYP2C9 inhibition | + | 0.5286 | 52.86% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8528 | 85.28% |
| CYP1A2 inhibition | + | 0.8335 | 83.35% |
| CYP2C8 inhibition | - | 0.5681 | 56.81% |
| CYP inhibitory promiscuity | + | 0.7719 | 77.19% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6938 | 69.38% |
| Carcinogenicity (trinary) | Non-required | 0.4816 | 48.16% |
| Eye corrosion | - | 0.9781 | 97.81% |
| Eye irritation | + | 0.8727 | 87.27% |
| Skin irritation | - | 0.7529 | 75.29% |
| Skin corrosion | - | 0.9578 | 95.78% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4443 | 44.43% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.5812 | 58.12% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8545 | 85.45% |
| Acute Oral Toxicity (c) | III | 0.6017 | 60.17% |
| Estrogen receptor binding | + | 0.7001 | 70.01% |
| Androgen receptor binding | + | 0.6063 | 60.63% |
| Thyroid receptor binding | + | 0.5491 | 54.91% |
| Glucocorticoid receptor binding | + | 0.7571 | 75.71% |
| Aromatase binding | + | 0.6189 | 61.89% |
| PPAR gamma | + | 0.8533 | 85.33% |
| Honey bee toxicity | - | 0.9359 | 93.59% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9796 | 97.96% |
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 | 99.01% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.92% | 83.57% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.69% | 89.63% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.88% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.98% | 94.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 83.48% | 98.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.21% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.64% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10553876 |
| LOTUS | LTS0011673 |
| wikiData | Q105291877 |