1,2-Bis(2,3,6-tribromo-4,5-dihydroxyphenyl)ethane
| Internal ID | 88a4901b-4deb-4acf-b0b1-69e642832965 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 3,4,6-tribromo-5-[2-(2,3,6-tribromo-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H8Br6O4/c15-5-3(7(17)11(21)13(23)9(5)19)1-2-4-6(16)10(20)14(24)12(22)8(4)18/h21-24H,1-2H2 |
| InChI Key | BZEYCLLGAOYHSK-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C14H8Br6O4 |
| Molecular Weight | 719.60 g/mol |
| Exact Mass | 719.54614 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.87 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| 1,2-bis(2,3,6-tribromo-4,5-dihydroxyphenyl)ethane |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8736 | 87.36% |
| Caco-2 | - | 0.6427 | 64.27% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8414 | 84.14% |
| OATP2B1 inhibitior | - | 0.7154 | 71.54% |
| OATP1B1 inhibitior | + | 0.8664 | 86.64% |
| OATP1B3 inhibitior | + | 0.9286 | 92.86% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6035 | 60.35% |
| P-glycoprotein inhibitior | - | 0.8909 | 89.09% |
| P-glycoprotein substrate | - | 0.9714 | 97.14% |
| CYP3A4 substrate | - | 0.7238 | 72.38% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | + | 0.3716 | 37.16% |
| CYP3A4 inhibition | - | 0.6500 | 65.00% |
| CYP2C9 inhibition | + | 0.8732 | 87.32% |
| CYP2C19 inhibition | + | 0.6819 | 68.19% |
| CYP2D6 inhibition | - | 0.8467 | 84.67% |
| CYP1A2 inhibition | + | 0.7680 | 76.80% |
| CYP2C8 inhibition | - | 0.8678 | 86.78% |
| CYP inhibitory promiscuity | + | 0.6706 | 67.06% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6263 | 62.63% |
| Carcinogenicity (trinary) | Non-required | 0.4674 | 46.74% |
| Eye corrosion | - | 0.9097 | 90.97% |
| Eye irritation | + | 0.9488 | 94.88% |
| Skin irritation | - | 0.6078 | 60.78% |
| Skin corrosion | - | 0.9044 | 90.44% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4050 | 40.50% |
| Micronuclear | - | 0.5341 | 53.41% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | + | 0.5554 | 55.54% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7454 | 74.54% |
| Acute Oral Toxicity (c) | III | 0.6929 | 69.29% |
| Estrogen receptor binding | - | 0.5927 | 59.27% |
| Androgen receptor binding | + | 0.5609 | 56.09% |
| Thyroid receptor binding | + | 0.5723 | 57.23% |
| Glucocorticoid receptor binding | + | 0.5735 | 57.35% |
| Aromatase binding | - | 0.6162 | 61.62% |
| PPAR gamma | + | 0.7493 | 74.93% |
| Honey bee toxicity | - | 0.9545 | 95.45% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 | 92.54% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.02% | 95.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.18% | 89.34% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.73% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16757397 |
| LOTUS | LTS0023405 |
| wikiData | Q104950432 |