2-Bromo-5-(3,7-dimethylocta-2,6-dienyl)hydroquinone
| Internal ID | 63562a52-d9d3-4356-8791-8c3299655012 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones |
| IUPAC Name | 2-bromo-5-(3,7-dimethylocta-2,6-dienyl)benzene-1,4-diol |
| SMILES (Canonical) | CC(=CCCC(=CCC1=CC(=C(C=C1O)Br)O)C)C |
| SMILES (Isomeric) | CC(=CCCC(=CCC1=CC(=C(C=C1O)Br)O)C)C |
| InChI | InChI=1S/C16H21BrO2/c1-11(2)5-4-6-12(3)7-8-13-9-16(19)14(17)10-15(13)18/h5,7,9-10,18-19H,4,6,8H2,1-3H3 |
| InChI Key | IUFDABCKTYWJDR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H21BrO2 |
| Molecular Weight | 325.24 g/mol |
| Exact Mass | 324.07249 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 2-bromo-5-(3,7-dimethylocta-2,6-dienyl)hydroquinone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.7431 | 74.31% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8226 | 82.26% |
| OATP2B1 inhibitior | - | 0.7088 | 70.88% |
| OATP1B1 inhibitior | + | 0.9196 | 91.96% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5380 | 53.80% |
| P-glycoprotein inhibitior | - | 0.9204 | 92.04% |
| P-glycoprotein substrate | - | 0.9366 | 93.66% |
| CYP3A4 substrate | - | 0.6164 | 61.64% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | + | 0.3570 | 35.70% |
| CYP3A4 inhibition | + | 0.6591 | 65.91% |
| CYP2C9 inhibition | + | 0.6455 | 64.55% |
| CYP2C19 inhibition | + | 0.5874 | 58.74% |
| CYP2D6 inhibition | - | 0.8015 | 80.15% |
| CYP1A2 inhibition | + | 0.6562 | 65.62% |
| CYP2C8 inhibition | - | 0.8608 | 86.08% |
| CYP inhibitory promiscuity | + | 0.8299 | 82.99% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6944 | 69.44% |
| Carcinogenicity (trinary) | Non-required | 0.6192 | 61.92% |
| Eye corrosion | - | 0.9483 | 94.83% |
| Eye irritation | - | 0.5671 | 56.71% |
| Skin irritation | - | 0.6920 | 69.20% |
| Skin corrosion | - | 0.8453 | 84.53% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3955 | 39.55% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | + | 0.5889 | 58.89% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7015 | 70.15% |
| Acute Oral Toxicity (c) | III | 0.5764 | 57.64% |
| Estrogen receptor binding | + | 0.7497 | 74.97% |
| Androgen receptor binding | - | 0.6094 | 60.94% |
| Thyroid receptor binding | + | 0.5959 | 59.59% |
| Glucocorticoid receptor binding | + | 0.6026 | 60.26% |
| Aromatase binding | + | 0.5741 | 57.41% |
| PPAR gamma | + | 0.8771 | 87.71% |
| Honey bee toxicity | - | 0.9385 | 93.85% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| 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 | 98.49% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.58% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.18% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.26% | 98.95% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.82% | 92.51% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.51% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.80% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.99% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.66% | 86.33% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.81% | 83.57% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.10% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 122692 |
| LOTUS | LTS0021774 |
| wikiData | Q105120522 |