1-(4-Bromo-2,5-dihydroxyphenyl)-3,7-dimethylocta-2,6-dien-1-one
| Internal ID | 36ac3c3e-9818-44f4-85e2-c22278494a5d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones |
| IUPAC Name | 1-(4-bromo-2,5-dihydroxyphenyl)-3,7-dimethylocta-2,6-dien-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19BrO3/c1-10(2)5-4-6-11(3)7-14(18)12-8-16(20)13(17)9-15(12)19/h5,7-9,19-20H,4,6H2,1-3H3 |
| InChI Key | VJTRXVYGZCUUJN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H19BrO3 |
| Molecular Weight | 339.22 g/mol |
| Exact Mass | 338.05176 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.74 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.8135 | 81.35% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8208 | 82.08% |
| OATP2B1 inhibitior | - | 0.5690 | 56.90% |
| OATP1B1 inhibitior | + | 0.9045 | 90.45% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.9142 | 91.42% |
| P-glycoprotein substrate | - | 0.9281 | 92.81% |
| CYP3A4 substrate | - | 0.5963 | 59.63% |
| CYP2C9 substrate | - | 0.7846 | 78.46% |
| CYP2D6 substrate | - | 0.8470 | 84.70% |
| CYP3A4 inhibition | - | 0.6669 | 66.69% |
| CYP2C9 inhibition | + | 0.7715 | 77.15% |
| CYP2C19 inhibition | + | 0.6290 | 62.90% |
| CYP2D6 inhibition | - | 0.8007 | 80.07% |
| CYP1A2 inhibition | + | 0.7297 | 72.97% |
| CYP2C8 inhibition | - | 0.8600 | 86.00% |
| CYP inhibitory promiscuity | + | 0.7258 | 72.58% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6372 | 63.72% |
| Carcinogenicity (trinary) | Non-required | 0.5790 | 57.90% |
| Eye corrosion | - | 0.9629 | 96.29% |
| Eye irritation | - | 0.5610 | 56.10% |
| Skin irritation | - | 0.6116 | 61.16% |
| Skin corrosion | - | 0.8809 | 88.09% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5825 | 58.25% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.5990 | 59.90% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6239 | 62.39% |
| Acute Oral Toxicity (c) | III | 0.7012 | 70.12% |
| Estrogen receptor binding | + | 0.7942 | 79.42% |
| Androgen receptor binding | + | 0.5245 | 52.45% |
| Thyroid receptor binding | + | 0.5741 | 57.41% |
| Glucocorticoid receptor binding | + | 0.7096 | 70.96% |
| Aromatase binding | + | 0.6379 | 63.79% |
| PPAR gamma | + | 0.8976 | 89.76% |
| Honey bee toxicity | - | 0.9246 | 92.46% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.43% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.09% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.40% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.84% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.00% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.72% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.40% | 92.08% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.21% | 91.24% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.96% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.50% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71438953 |
| LOTUS | LTS0092298 |
| wikiData | Q105287499 |