3-Bromo-4,5-Dihydroxyphenylethanol Sulfate
| Internal ID | 090d464f-07cc-4b8e-8b8d-1def1aab9dca |
| Taxonomy | Benzenoids > Phenols > Tyrosols and derivatives |
| IUPAC Name | 2-(3-bromo-4,5-dihydroxyphenyl)ethyl hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H9BrO6S/c9-6-3-5(4-7(10)8(6)11)1-2-15-16(12,13)14/h3-4,10-11H,1-2H2,(H,12,13,14) |
| InChI Key | NJZLDKOLESGYPU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C8H9BrO6S |
| Molecular Weight | 313.12 g/mol |
| Exact Mass | 311.93032 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| InChI=1/C8H9BrO6S/c9-6-3-5(4-7(10)8(6)11)1-2-15-16(12,13)14/h3-4,10-11H,1-2H2,(H,12,13,14 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7678 | 76.78% |
| Caco-2 | + | 0.4887 | 48.87% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7498 | 74.98% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.9087 | 90.87% |
| OATP1B3 inhibitior | + | 0.9406 | 94.06% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9299 | 92.99% |
| P-glycoprotein inhibitior | - | 0.9786 | 97.86% |
| P-glycoprotein substrate | - | 0.9398 | 93.98% |
| CYP3A4 substrate | - | 0.5661 | 56.61% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.7341 | 73.41% |
| CYP3A4 inhibition | - | 0.9799 | 97.99% |
| CYP2C9 inhibition | - | 0.7369 | 73.69% |
| CYP2C19 inhibition | - | 0.7275 | 72.75% |
| CYP2D6 inhibition | - | 0.8930 | 89.30% |
| CYP1A2 inhibition | - | 0.6288 | 62.88% |
| CYP2C8 inhibition | - | 0.7266 | 72.66% |
| CYP inhibitory promiscuity | - | 0.8177 | 81.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5504 | 55.04% |
| Carcinogenicity (trinary) | Non-required | 0.5574 | 55.74% |
| Eye corrosion | - | 0.9205 | 92.05% |
| Eye irritation | + | 0.8873 | 88.73% |
| Skin irritation | - | 0.7379 | 73.79% |
| Skin corrosion | - | 0.7576 | 75.76% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7490 | 74.90% |
| Micronuclear | + | 0.7318 | 73.18% |
| Hepatotoxicity | + | 0.5233 | 52.33% |
| skin sensitisation | - | 0.7462 | 74.62% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.9029 | 90.29% |
| Acute Oral Toxicity (c) | III | 0.6384 | 63.84% |
| Estrogen receptor binding | - | 0.5127 | 51.27% |
| Androgen receptor binding | + | 0.6709 | 67.09% |
| Thyroid receptor binding | - | 0.6936 | 69.36% |
| Glucocorticoid receptor binding | - | 0.6855 | 68.55% |
| Aromatase binding | - | 0.8301 | 83.01% |
| PPAR gamma | + | 0.5451 | 54.51% |
| Honey bee toxicity | - | 0.8199 | 81.99% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9802 | 98.02% |
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 | 96.72% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.97% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.14% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.66% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.10% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.33% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.35% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 84.18% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.88% | 86.92% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 82.55% | 94.01% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.04% | 96.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.58% | 92.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.86% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11645303 |
| LOTUS | LTS0252849 |
| wikiData | Q105180411 |