(3S)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene
| Internal ID | 56e444b3-79c2-4035-bf50-52739fe6b382 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | (3S)-3-(bromomethyl)-2,3-dichloro-7-methylocta-1,6-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15BrCl2/c1-8(2)5-4-6-10(13,7-11)9(3)12/h5H,3-4,6-7H2,1-2H3/t10-/m1/s1 |
| InChI Key | YHCNATPUYZXDQB-SNVBAGLBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H15BrCl2 |
| Molecular Weight | 286.03 g/mol |
| Exact Mass | 283.97342 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.86 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9833 | 98.33% |
| Caco-2 | + | 0.8919 | 89.19% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5532 | 55.32% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.9109 | 91.09% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.4687 | 46.87% |
| P-glycoprotein inhibitior | - | 0.9780 | 97.80% |
| P-glycoprotein substrate | - | 0.9199 | 91.99% |
| CYP3A4 substrate | - | 0.5302 | 53.02% |
| CYP2C9 substrate | - | 0.5957 | 59.57% |
| CYP2D6 substrate | - | 0.7791 | 77.91% |
| CYP3A4 inhibition | - | 0.8884 | 88.84% |
| CYP2C9 inhibition | - | 0.7912 | 79.12% |
| CYP2C19 inhibition | - | 0.7111 | 71.11% |
| CYP2D6 inhibition | - | 0.8917 | 89.17% |
| CYP1A2 inhibition | - | 0.6914 | 69.14% |
| CYP2C8 inhibition | - | 0.9325 | 93.25% |
| CYP inhibitory promiscuity | - | 0.7463 | 74.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5053 | 50.53% |
| Carcinogenicity (trinary) | Non-required | 0.5001 | 50.01% |
| Eye corrosion | + | 0.5293 | 52.93% |
| Eye irritation | + | 0.8629 | 86.29% |
| Skin irritation | + | 0.6128 | 61.28% |
| Skin corrosion | - | 0.7521 | 75.21% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5194 | 51.94% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5983 | 59.83% |
| skin sensitisation | + | 0.7571 | 75.71% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.7289 | 72.89% |
| Nephrotoxicity | + | 0.7274 | 72.74% |
| Acute Oral Toxicity (c) | III | 0.7416 | 74.16% |
| Estrogen receptor binding | - | 0.8964 | 89.64% |
| Androgen receptor binding | - | 0.8898 | 88.98% |
| Thyroid receptor binding | - | 0.7099 | 70.99% |
| Glucocorticoid receptor binding | - | 0.5739 | 57.39% |
| Aromatase binding | - | 0.7498 | 74.98% |
| PPAR gamma | + | 0.6072 | 60.72% |
| Honey bee toxicity | - | 0.7420 | 74.20% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 89.39% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.73% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.21% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.14% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.78% | 97.21% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.86% | 85.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15345661 |
| LOTUS | LTS0170233 |
| wikiData | Q105348360 |