7-Bromo-5,6,8-trichloro-2,6-dimethylocta-1,4-dien-3-one
| Internal ID | 74d7a55f-9ec9-43aa-bdd3-35c6dc498518 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones |
| IUPAC Name | 7-bromo-5,6,8-trichloro-2,6-dimethylocta-1,4-dien-3-one |
| SMILES (Canonical) | CC(=C)C(=O)C=C(C(C)(C(CCl)Br)Cl)Cl |
| SMILES (Isomeric) | CC(=C)C(=O)C=C(C(C)(C(CCl)Br)Cl)Cl |
| InChI | InChI=1S/C10H12BrCl3O/c1-6(2)7(15)4-9(13)10(3,14)8(11)5-12/h4,8H,1,5H2,2-3H3 |
| InChI Key | QRDOBLZPGKSKEF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12BrCl3O |
| Molecular Weight | 334.50 g/mol |
| Exact Mass | 331.91371 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.25 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 73328-39-9 |
| DTXSID50825083 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.8315 | 83.15% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5505 | 55.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8907 | 89.07% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6911 | 69.11% |
| P-glycoprotein inhibitior | - | 0.9463 | 94.63% |
| P-glycoprotein substrate | - | 0.8788 | 87.88% |
| CYP3A4 substrate | + | 0.5292 | 52.92% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8598 | 85.98% |
| CYP3A4 inhibition | - | 0.8531 | 85.31% |
| CYP2C9 inhibition | - | 0.7726 | 77.26% |
| CYP2C19 inhibition | - | 0.5289 | 52.89% |
| CYP2D6 inhibition | - | 0.8973 | 89.73% |
| CYP1A2 inhibition | - | 0.6825 | 68.25% |
| CYP2C8 inhibition | - | 0.8615 | 86.15% |
| CYP inhibitory promiscuity | - | 0.7324 | 73.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6659 | 66.59% |
| Carcinogenicity (trinary) | Non-required | 0.6190 | 61.90% |
| Eye corrosion | + | 0.8670 | 86.70% |
| Eye irritation | - | 0.5102 | 51.02% |
| Skin irritation | + | 0.7567 | 75.67% |
| Skin corrosion | + | 0.7578 | 75.78% |
| Ames mutagenesis | + | 0.6663 | 66.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6714 | 67.14% |
| Micronuclear | - | 0.8826 | 88.26% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | + | 0.7588 | 75.88% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6734 | 67.34% |
| Acute Oral Toxicity (c) | III | 0.5821 | 58.21% |
| Estrogen receptor binding | - | 0.7221 | 72.21% |
| Androgen receptor binding | - | 0.6656 | 66.56% |
| Thyroid receptor binding | + | 0.5303 | 53.03% |
| Glucocorticoid receptor binding | - | 0.5513 | 55.13% |
| Aromatase binding | - | 0.6933 | 69.33% |
| PPAR gamma | + | 0.6541 | 65.41% |
| Honey bee toxicity | - | 0.6610 | 66.10% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5452 | 54.52% |
| Fish aquatic toxicity | + | 0.9318 | 93.18% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.08% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.13% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.80% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.58% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.65% | 97.21% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.33% | 92.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.81% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.07% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.89% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.44% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.22% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.68% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71404227 |
| LOTUS | LTS0253155 |
| wikiData | Q82808737 |