(4Z,6S,7R)-7-bromo-4,6,8-trichloro-2,6-dimethylocta-1,4-dien-3-one
| Internal ID | 4476ef14-d24f-418b-942a-22ca8d417497 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Alpha-branched alpha,beta-unsaturated ketones |
| IUPAC Name | (4Z,6S,7R)-7-bromo-4,6,8-trichloro-2,6-dimethylocta-1,4-dien-3-one |
| SMILES (Canonical) | CC(=C)C(=O)C(=CC(C)(C(CCl)Br)Cl)Cl |
| SMILES (Isomeric) | CC(=C)C(=O)/C(=C/[C@@](C)([C@@H](CCl)Br)Cl)/Cl |
| InChI | InChI=1S/C10H12BrCl3O/c1-6(2)9(15)7(13)4-10(3,14)8(11)5-12/h4,8H,1,5H2,2-3H3/b7-4-/t8-,10+/m1/s1 |
| InChI Key | FGDONCJPOYFCKW-SDXJJSEUSA-N |
| Popularity | 1 reference 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 | 4.20 |
| Atomic LogP (AlogP) | 4.25 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 89353-92-4 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.6447 | 64.47% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5505 | 55.05% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.9015 | 90.15% |
| OATP1B3 inhibitior | + | 0.9427 | 94.27% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8529 | 85.29% |
| P-glycoprotein inhibitior | - | 0.9415 | 94.15% |
| P-glycoprotein substrate | - | 0.8960 | 89.60% |
| CYP3A4 substrate | + | 0.5086 | 50.86% |
| CYP2C9 substrate | - | 0.6085 | 60.85% |
| CYP2D6 substrate | - | 0.8378 | 83.78% |
| 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 | - | 0.9260 | 92.60% |
| 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 | - | 0.7461 | 74.61% |
| Skin irritation | + | 0.7567 | 75.67% |
| Skin corrosion | + | 0.7578 | 75.78% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6035 | 60.35% |
| Micronuclear | - | 0.8826 | 88.26% |
| Hepatotoxicity | + | 0.8625 | 86.25% |
| skin sensitisation | + | 0.7588 | 75.88% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6087 | 60.87% |
| Acute Oral Toxicity (c) | III | 0.5821 | 58.21% |
| Estrogen receptor binding | - | 0.6287 | 62.87% |
| Androgen receptor binding | - | 0.6214 | 62.14% |
| Thyroid receptor binding | - | 0.5593 | 55.93% |
| Glucocorticoid receptor binding | - | 0.5461 | 54.61% |
| Aromatase binding | - | 0.7776 | 77.76% |
| PPAR gamma | + | 0.7078 | 70.78% |
| Honey bee toxicity | - | 0.6767 | 67.67% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6552 | 65.52% |
| 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 | 94.46% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.75% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.29% | 97.25% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.60% | 97.21% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.86% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.49% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.21% | 92.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.85% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.64% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.28% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.90% | 97.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.91% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.78% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6442655 |
| LOTUS | LTS0039738 |
| wikiData | Q104994841 |