1,7-Dibromo-8-chloro-6-hydroxy-3,7-dimethyloct-3-en-2-one
| Internal ID | da169920-18a8-40d5-9df3-bd1f54b2491c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones |
| IUPAC Name | 1,7-dibromo-8-chloro-6-hydroxy-3,7-dimethyloct-3-en-2-one |
| SMILES (Canonical) | CC(=CCC(C(C)(CCl)Br)O)C(=O)CBr |
| SMILES (Isomeric) | CC(=CCC(C(C)(CCl)Br)O)C(=O)CBr |
| InChI | InChI=1S/C10H15Br2ClO2/c1-7(8(14)5-11)3-4-9(15)10(2,12)6-13/h3,9,15H,4-6H2,1-2H3 |
| InChI Key | JFBIONWRLPBEBH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H15Br2ClO2 |
| Molecular Weight | 362.48 g/mol |
| Exact Mass | 361.91068 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.7153 | 71.53% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7677 | 76.77% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.9079 | 90.79% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7721 | 77.21% |
| P-glycoprotein inhibitior | - | 0.9767 | 97.67% |
| P-glycoprotein substrate | - | 0.9359 | 93.59% |
| CYP3A4 substrate | - | 0.5355 | 53.55% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8511 | 85.11% |
| CYP3A4 inhibition | - | 0.8299 | 82.99% |
| CYP2C9 inhibition | - | 0.7626 | 76.26% |
| CYP2C19 inhibition | - | 0.7083 | 70.83% |
| CYP2D6 inhibition | - | 0.8888 | 88.88% |
| CYP1A2 inhibition | - | 0.8025 | 80.25% |
| CYP2C8 inhibition | - | 0.9212 | 92.12% |
| CYP inhibitory promiscuity | - | 0.9177 | 91.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | + | 0.5778 | 57.78% |
| Carcinogenicity (trinary) | Non-required | 0.5706 | 57.06% |
| Eye corrosion | - | 0.6878 | 68.78% |
| Eye irritation | - | 0.8513 | 85.13% |
| Skin irritation | - | 0.5814 | 58.14% |
| Skin corrosion | - | 0.8011 | 80.11% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6554 | 65.54% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6712 | 67.12% |
| skin sensitisation | + | 0.6598 | 65.98% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7026 | 70.26% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5740 | 57.40% |
| Acute Oral Toxicity (c) | III | 0.7365 | 73.65% |
| Estrogen receptor binding | - | 0.8065 | 80.65% |
| Androgen receptor binding | - | 0.8196 | 81.96% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5291 | 52.91% |
| Aromatase binding | - | 0.8523 | 85.23% |
| PPAR gamma | - | 0.6348 | 63.48% |
| Honey bee toxicity | - | 0.8537 | 85.37% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6052 | 60.52% |
| Fish aquatic toxicity | + | 0.9434 | 94.34% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.26% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.37% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.11% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.88% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.48% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.16% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.16% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.63% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.88% | 95.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.86% | 92.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.74% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73880619 |
| LOTUS | LTS0139456 |
| wikiData | Q104169454 |