4,4'-(Ethane-1,2-diyl)bis(2,6-dibromophenol)
| Internal ID | 54203268-4a0d-47cc-a639-262df64869c7 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)ethyl]phenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H10Br4O2/c15-9-3-7(4-10(16)13(9)19)1-2-8-5-11(17)14(20)12(18)6-8/h3-6,19-20H,1-2H2 |
| InChI Key | BMCDHYZGXAPURN-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C14H10Br4O2 |
| Molecular Weight | 529.80 g/mol |
| Exact Mass | 529.73733 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.93 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 4,4'-(ethane-1,2-diyl)bis(2,6-dibromophenol) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | - | 0.6392 | 63.92% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8925 | 89.25% |
| OATP2B1 inhibitior | - | 0.5679 | 56.79% |
| OATP1B1 inhibitior | + | 0.8741 | 87.41% |
| OATP1B3 inhibitior | + | 0.8097 | 80.97% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7318 | 73.18% |
| P-glycoprotein inhibitior | - | 0.9112 | 91.12% |
| P-glycoprotein substrate | - | 0.9582 | 95.82% |
| CYP3A4 substrate | - | 0.7430 | 74.30% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | + | 0.4159 | 41.59% |
| CYP3A4 inhibition | - | 0.6886 | 68.86% |
| CYP2C9 inhibition | + | 0.9670 | 96.70% |
| CYP2C19 inhibition | + | 0.9387 | 93.87% |
| CYP2D6 inhibition | - | 0.8245 | 82.45% |
| CYP1A2 inhibition | + | 0.8937 | 89.37% |
| CYP2C8 inhibition | - | 0.8000 | 80.00% |
| CYP inhibitory promiscuity | + | 0.8674 | 86.74% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5893 | 58.93% |
| Carcinogenicity (trinary) | Non-required | 0.5110 | 51.10% |
| Eye corrosion | - | 0.7581 | 75.81% |
| Eye irritation | + | 0.9394 | 93.94% |
| Skin irritation | - | 0.5532 | 55.32% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5804 | 58.04% |
| Micronuclear | - | 0.7126 | 71.26% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.7640 | 76.40% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.9165 | 91.65% |
| Acute Oral Toxicity (c) | III | 0.6658 | 66.58% |
| Estrogen receptor binding | + | 0.7193 | 71.93% |
| Androgen receptor binding | + | 0.7027 | 70.27% |
| Thyroid receptor binding | + | 0.6718 | 67.18% |
| Glucocorticoid receptor binding | + | 0.7473 | 74.73% |
| Aromatase binding | + | 0.7105 | 71.05% |
| PPAR gamma | + | 0.8608 | 86.08% |
| Honey bee toxicity | - | 0.9546 | 95.46% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9786 | 97.86% |
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 | 96.37% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.98% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.35% | 90.00% |
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 | 22112156 |
| LOTUS | LTS0062150 |
| wikiData | Q104938315 |