(1E,3R,4S,5E)-4,8-dibromo-1,3,7-trichloro-3,7-dimethylocta-1,5-diene
| Internal ID | 1c440ac1-64d7-4938-9973-584479a5f392 |
| Taxonomy | Organohalogen compounds > Vinyl halides > Vinyl chlorides |
| IUPAC Name | (1E,3R,4S,5E)-4,8-dibromo-1,3,7-trichloro-3,7-dimethylocta-1,5-diene |
| SMILES (Canonical) | CC(CBr)(C=CC(C(C)(C=CCl)Cl)Br)Cl |
| SMILES (Isomeric) | C[C@@](/C=C/Cl)([C@H](/C=C/C(C)(CBr)Cl)Br)Cl |
| InChI | InChI=1S/C10H13Br2Cl3/c1-9(14,7-11)4-3-8(12)10(2,15)5-6-13/h3-6,8H,7H2,1-2H3/b4-3+,6-5+/t8-,9?,10+/m0/s1 |
| InChI Key | VYKLGBHBSJDLRH-ZPRXWFESSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H13Br2Cl3 |
| Molecular Weight | 399.40 g/mol |
| Exact Mass | 397.84291 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.45 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | + | 0.7734 | 77.34% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4932 | 49.32% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.8722 | 87.22% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7224 | 72.24% |
| P-glycoprotein inhibitior | - | 0.9479 | 94.79% |
| P-glycoprotein substrate | - | 0.9259 | 92.59% |
| CYP3A4 substrate | - | 0.5439 | 54.39% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.8051 | 80.51% |
| CYP3A4 inhibition | - | 0.7829 | 78.29% |
| CYP2C9 inhibition | - | 0.7984 | 79.84% |
| CYP2C19 inhibition | - | 0.6697 | 66.97% |
| CYP2D6 inhibition | - | 0.8947 | 89.47% |
| CYP1A2 inhibition | - | 0.7274 | 72.74% |
| CYP2C8 inhibition | - | 0.8712 | 87.12% |
| CYP inhibitory promiscuity | - | 0.7936 | 79.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6836 | 68.36% |
| Carcinogenicity (trinary) | Non-required | 0.5412 | 54.12% |
| Eye corrosion | + | 0.9227 | 92.27% |
| Eye irritation | - | 0.9087 | 90.87% |
| Skin irritation | + | 0.8162 | 81.62% |
| Skin corrosion | + | 0.6355 | 63.55% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6167 | 61.67% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | + | 0.7647 | 76.47% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6052 | 60.52% |
| Acute Oral Toxicity (c) | III | 0.8335 | 83.35% |
| Estrogen receptor binding | - | 0.7924 | 79.24% |
| Androgen receptor binding | - | 0.9159 | 91.59% |
| Thyroid receptor binding | - | 0.6148 | 61.48% |
| Glucocorticoid receptor binding | - | 0.5164 | 51.64% |
| Aromatase binding | - | 0.6376 | 63.76% |
| PPAR gamma | - | 0.7889 | 78.89% |
| Honey bee toxicity | - | 0.5153 | 51.53% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9408 | 94.08% |
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 | 93.38% | 89.34% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.53% | 85.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.77% | 97.25% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.79% | 87.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.15% | 98.95% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.47% | 92.29% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.32% | 93.31% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.66% | 94.73% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.10% | 97.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.03% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.38% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11589386 |
| LOTUS | LTS0032681 |
| wikiData | Q105299044 |