(e)-4-(3-Bromo-4,5-dihydroxyphenyl) but-3-en-2-one
| Internal ID | 9008bd9d-317c-4666-a4fa-276cb8a8c1e5 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives |
| IUPAC Name | (E)-4-(3-bromo-4,5-dihydroxyphenyl)but-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H9BrO3/c1-6(12)2-3-7-4-8(11)10(14)9(13)5-7/h2-5,13-14H,1H3/b3-2+ |
| InChI Key | MYKFZEDOPLREOR-NSCUHMNNSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C10H9BrO3 |
| Molecular Weight | 257.08 g/mol |
| Exact Mass | 255.97351 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| (e)-4-(3-bromo-4,5-dihydroxyphenyl) but-3-en-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.7580 | 75.80% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8680 | 86.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9266 | 92.66% |
| OATP1B3 inhibitior | + | 0.9686 | 96.86% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.6590 | 65.90% |
| P-glycoprotein inhibitior | - | 0.9858 | 98.58% |
| P-glycoprotein substrate | - | 0.9615 | 96.15% |
| CYP3A4 substrate | - | 0.6601 | 66.01% |
| CYP2C9 substrate | - | 0.8041 | 80.41% |
| CYP2D6 substrate | - | 0.8337 | 83.37% |
| CYP3A4 inhibition | - | 0.6655 | 66.55% |
| CYP2C9 inhibition | + | 0.6046 | 60.46% |
| CYP2C19 inhibition | - | 0.6622 | 66.22% |
| CYP2D6 inhibition | - | 0.9154 | 91.54% |
| CYP1A2 inhibition | + | 0.6588 | 65.88% |
| CYP2C8 inhibition | - | 0.7947 | 79.47% |
| CYP inhibitory promiscuity | - | 0.5778 | 57.78% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6884 | 68.84% |
| Carcinogenicity (trinary) | Non-required | 0.4187 | 41.87% |
| Eye corrosion | + | 0.7305 | 73.05% |
| Eye irritation | + | 0.9713 | 97.13% |
| Skin irritation | + | 0.7042 | 70.42% |
| Skin corrosion | - | 0.6516 | 65.16% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7937 | 79.37% |
| Micronuclear | + | 0.8029 | 80.29% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.8392 | 83.92% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7862 | 78.62% |
| Acute Oral Toxicity (c) | III | 0.8223 | 82.23% |
| Estrogen receptor binding | - | 0.4796 | 47.96% |
| Androgen receptor binding | + | 0.6469 | 64.69% |
| Thyroid receptor binding | + | 0.5466 | 54.66% |
| Glucocorticoid receptor binding | - | 0.6326 | 63.26% |
| Aromatase binding | - | 0.6713 | 67.13% |
| PPAR gamma | + | 0.6149 | 61.49% |
| Honey bee toxicity | - | 0.9596 | 95.96% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 | 98.30% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.57% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.65% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.48% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.28% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.69% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.76% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.70% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 82.91% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.06% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.29% | 90.71% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 80.66% | 83.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44437164 |
| LOTUS | LTS0262764 |
| wikiData | Q105174972 |