(6E,7S)-7-bromo-6-(bromomethylidene)-8-chloro-2-methyloct-2-ene
| Internal ID | 6ce29f56-3746-45c7-9a15-1344ad0c440a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | (6E,7S)-7-bromo-6-(bromomethylidene)-8-chloro-2-methyloct-2-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15Br2Cl/c1-8(2)4-3-5-9(6-11)10(12)7-13/h4,6,10H,3,5,7H2,1-2H3/b9-6+/t10-/m1/s1 |
| InChI Key | YCQKYQNYHDUXDH-OLKPEBQYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H15Br2Cl |
| Molecular Weight | 330.49 g/mol |
| Exact Mass | 329.92085 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.5722 | 57.22% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4688 | 46.88% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8816 | 88.16% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8513 | 85.13% |
| P-glycoprotein inhibitior | - | 0.9734 | 97.34% |
| P-glycoprotein substrate | - | 0.9520 | 95.20% |
| CYP3A4 substrate | - | 0.5933 | 59.33% |
| CYP2C9 substrate | - | 0.5957 | 59.57% |
| CYP2D6 substrate | - | 0.7743 | 77.43% |
| CYP3A4 inhibition | - | 0.9616 | 96.16% |
| CYP2C9 inhibition | - | 0.8244 | 82.44% |
| CYP2C19 inhibition | - | 0.7577 | 75.77% |
| CYP2D6 inhibition | - | 0.8964 | 89.64% |
| CYP1A2 inhibition | - | 0.6589 | 65.89% |
| CYP2C8 inhibition | - | 0.9693 | 96.93% |
| CYP inhibitory promiscuity | - | 0.7128 | 71.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5147 | 51.47% |
| Carcinogenicity (trinary) | Non-required | 0.5179 | 51.79% |
| Eye corrosion | + | 0.6910 | 69.10% |
| Eye irritation | + | 0.6357 | 63.57% |
| Skin irritation | + | 0.6664 | 66.64% |
| Skin corrosion | - | 0.5670 | 56.70% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6802 | 68.02% |
| skin sensitisation | + | 0.8342 | 83.42% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7221 | 72.21% |
| Acute Oral Toxicity (c) | III | 0.6833 | 68.33% |
| Estrogen receptor binding | - | 0.8491 | 84.91% |
| Androgen receptor binding | - | 0.8250 | 82.50% |
| Thyroid receptor binding | - | 0.8379 | 83.79% |
| Glucocorticoid receptor binding | + | 0.5410 | 54.10% |
| Aromatase binding | - | 0.7979 | 79.79% |
| PPAR gamma | - | 0.7286 | 72.86% |
| Honey bee toxicity | - | 0.7669 | 76.69% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 | 91.30% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.65% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.23% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.40% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.89% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.37% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.29% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162896224 |
| LOTUS | LTS0134927 |
| wikiData | Q105346416 |