1-(4-Bromo-2,5-dihydroxyphenyl)-7-hydroxy-3,7-dimethyloct-2-en-1-one
| Internal ID | 9ab0ca4a-fcc9-4c3d-98a8-cc1a946d866b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones |
| IUPAC Name | 1-(4-bromo-2,5-dihydroxyphenyl)-7-hydroxy-3,7-dimethyloct-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H21BrO4/c1-10(5-4-6-16(2,3)21)7-13(18)11-8-15(20)12(17)9-14(11)19/h7-9,19-21H,4-6H2,1-3H3 |
| InChI Key | RJDAWNNBHDXTNY-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H21BrO4 |
| Molecular Weight | 357.24 g/mol |
| Exact Mass | 356.06232 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| BDBM93133 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.6078 | 60.78% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8037 | 80.37% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8809 | 88.09% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5911 | 59.11% |
| P-glycoprotein inhibitior | - | 0.9406 | 94.06% |
| P-glycoprotein substrate | - | 0.8388 | 83.88% |
| CYP3A4 substrate | - | 0.5531 | 55.31% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8563 | 85.63% |
| CYP3A4 inhibition | - | 0.7067 | 70.67% |
| CYP2C9 inhibition | + | 0.6855 | 68.55% |
| CYP2C19 inhibition | - | 0.5879 | 58.79% |
| CYP2D6 inhibition | - | 0.8807 | 88.07% |
| CYP1A2 inhibition | - | 0.6121 | 61.21% |
| CYP2C8 inhibition | - | 0.7593 | 75.93% |
| CYP inhibitory promiscuity | + | 0.5062 | 50.62% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7210 | 72.10% |
| Carcinogenicity (trinary) | Non-required | 0.5559 | 55.59% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.6765 | 67.65% |
| Skin irritation | - | 0.6218 | 62.18% |
| Skin corrosion | - | 0.9184 | 91.84% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5733 | 57.33% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5801 | 58.01% |
| skin sensitisation | - | 0.5512 | 55.12% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7817 | 78.17% |
| Acute Oral Toxicity (c) | III | 0.6129 | 61.29% |
| Estrogen receptor binding | + | 0.8736 | 87.36% |
| Androgen receptor binding | + | 0.5713 | 57.13% |
| Thyroid receptor binding | + | 0.7111 | 71.11% |
| Glucocorticoid receptor binding | + | 0.6875 | 68.75% |
| Aromatase binding | + | 0.7196 | 71.96% |
| PPAR gamma | + | 0.8765 | 87.65% |
| Honey bee toxicity | - | 0.9404 | 94.04% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4878 | Q16678 | Cytochrome P450 1B1 |
140 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.53% | 91.11% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 95.45% | 92.51% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.31% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.91% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.85% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.77% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.37% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.72% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.62% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.87% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71463496 |
| LOTUS | LTS0177646 |
| wikiData | Q105237393 |