Bis(2,3-dibromo-4,5-dihydroxybenzyl) ether
| Internal ID | c39355cf-57ff-49ab-82df-c6c369f3b06d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol |
| SMILES (Canonical) | C1=C(C(=C(C(=C1O)O)Br)Br)COCC2=CC(=C(C(=C2Br)Br)O)O |
| SMILES (Isomeric) | C1=C(C(=C(C(=C1O)O)Br)Br)COCC2=CC(=C(C(=C2Br)Br)O)O |
| InChI | InChI=1S/C14H10Br4O5/c15-9-5(1-7(19)13(21)11(9)17)3-23-4-6-2-8(20)14(22)12(18)10(6)16/h1-2,19-22H,3-4H2 |
| InChI Key | NVINDBOUFPDPNZ-UHFFFAOYSA-N |
| Popularity | 22 references in papers |
| Molecular Formula | C14H10Br4O5 |
| Molecular Weight | 577.80 g/mol |
| Exact Mass | 577.72207 g/mol |
| Topological Polar Surface Area (TPSA) | 90.20 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 5.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| bis(2,3-dibromo-4,5-dihydroxybenzyl) ether |
| 74849-07-3 |
| DTXSID10434771 |
| BDBM50329701 |
| 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxy-phenyl)methoxymethyl]benzene-1,2-diol |
| 3,4-dibromo-5-[(2,3-dibromo-4,5-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol |
| bis(2,3-dibromo-4,5-dihydroxybenzyl)ether |
| bis(2, 3-dibromo-4,5-dihydroxybenzyl) ether |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8773 | 87.73% |
| Caco-2 | - | 0.6466 | 64.66% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8501 | 85.01% |
| OATP2B1 inhibitior | + | 0.5763 | 57.63% |
| OATP1B1 inhibitior | + | 0.9105 | 91.05% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7604 | 76.04% |
| P-glycoprotein inhibitior | - | 0.8541 | 85.41% |
| P-glycoprotein substrate | - | 0.9732 | 97.32% |
| CYP3A4 substrate | - | 0.6631 | 66.31% |
| CYP2C9 substrate | - | 0.7949 | 79.49% |
| CYP2D6 substrate | - | 0.7039 | 70.39% |
| CYP3A4 inhibition | - | 0.6513 | 65.13% |
| CYP2C9 inhibition | + | 0.6625 | 66.25% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8196 | 81.96% |
| CYP1A2 inhibition | + | 0.7783 | 77.83% |
| CYP2C8 inhibition | - | 0.6213 | 62.13% |
| CYP inhibitory promiscuity | + | 0.7553 | 75.53% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7349 | 73.49% |
| Carcinogenicity (trinary) | Non-required | 0.4465 | 44.65% |
| Eye corrosion | - | 0.9692 | 96.92% |
| Eye irritation | + | 0.8160 | 81.60% |
| Skin irritation | - | 0.7685 | 76.85% |
| Skin corrosion | - | 0.9636 | 96.36% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7105 | 71.05% |
| Micronuclear | + | 0.5174 | 51.74% |
| Hepatotoxicity | + | 0.5428 | 54.28% |
| skin sensitisation | - | 0.5897 | 58.97% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6703 | 67.03% |
| Acute Oral Toxicity (c) | III | 0.6823 | 68.23% |
| Estrogen receptor binding | + | 0.8486 | 84.86% |
| Androgen receptor binding | + | 0.7910 | 79.10% |
| Thyroid receptor binding | + | 0.6835 | 68.35% |
| Glucocorticoid receptor binding | + | 0.6837 | 68.37% |
| Aromatase binding | + | 0.5858 | 58.58% |
| PPAR gamma | + | 0.7831 | 78.31% |
| Honey bee toxicity | - | 0.8657 | 86.57% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 | 98.77% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.33% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.44% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.72% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 84.47% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.42% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.01% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.49% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10053921 |
| LOTUS | LTS0156271 |
| wikiData | Q82249273 |