(3E)-2-bromo-3-(chloromethylidene)-7-methylocta-1,6-diene
| Internal ID | 898579e2-bcaa-45d5-af14-7518fe7a547c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | (3E)-2-bromo-3-(chloromethylidene)-7-methylocta-1,6-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14BrCl/c1-8(2)5-4-6-10(7-12)9(3)11/h5,7H,3-4,6H2,1-2H3/b10-7+ |
| InChI Key | ZHIJQYAFAQSVFK-JXMROGBWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H14BrCl |
| Molecular Weight | 249.57 g/mol |
| Exact Mass | 247.99674 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.76 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.8242 | 82.42% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Nucleus | 0.4501 | 45.01% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9186 | 91.86% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7273 | 72.73% |
| P-glycoprotein inhibitior | - | 0.9788 | 97.88% |
| P-glycoprotein substrate | - | 0.9643 | 96.43% |
| CYP3A4 substrate | - | 0.5777 | 57.77% |
| CYP2C9 substrate | - | 0.8137 | 81.37% |
| CYP2D6 substrate | - | 0.7832 | 78.32% |
| CYP3A4 inhibition | - | 0.9491 | 94.91% |
| CYP2C9 inhibition | - | 0.8074 | 80.74% |
| CYP2C19 inhibition | - | 0.7053 | 70.53% |
| CYP2D6 inhibition | - | 0.9001 | 90.01% |
| CYP1A2 inhibition | - | 0.7082 | 70.82% |
| CYP2C8 inhibition | - | 0.9627 | 96.27% |
| CYP inhibitory promiscuity | - | 0.7136 | 71.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5253 | 52.53% |
| Carcinogenicity (trinary) | Non-required | 0.5255 | 52.55% |
| Eye corrosion | + | 0.6475 | 64.75% |
| Eye irritation | + | 0.8579 | 85.79% |
| Skin irritation | + | 0.6790 | 67.90% |
| Skin corrosion | - | 0.5711 | 57.11% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5746 | 57.46% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.7385 | 73.85% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6869 | 68.69% |
| Acute Oral Toxicity (c) | III | 0.7547 | 75.47% |
| Estrogen receptor binding | - | 0.8962 | 89.62% |
| Androgen receptor binding | - | 0.8609 | 86.09% |
| Thyroid receptor binding | - | 0.8239 | 82.39% |
| Glucocorticoid receptor binding | - | 0.6341 | 63.41% |
| Aromatase binding | - | 0.7238 | 72.38% |
| PPAR gamma | + | 0.6546 | 65.46% |
| Honey bee toxicity | - | 0.6791 | 67.91% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9808 | 98.08% |
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 | 92.41% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.73% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.14% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.87% | 96.09% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 82.10% | 95.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.77% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.99% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 101600021 |
| LOTUS | LTS0272667 |
| wikiData | Q105375766 |