6-(Chloromethyl)-3,8-dimethoxy-2-methylocta-1,6-diene
| Internal ID | 43144feb-1515-402a-ac8a-556566d620ab |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Dialkyl ethers |
| IUPAC Name | 6-(chloromethyl)-3,8-dimethoxy-2-methylocta-1,6-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H21ClO2/c1-10(2)12(15-4)6-5-11(9-13)7-8-14-3/h7,12H,1,5-6,8-9H2,2-4H3 |
| InChI Key | HWENJRZDIBBPNI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H21ClO2 |
| Molecular Weight | 232.74 g/mol |
| Exact Mass | 232.1230076 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.7240 | 72.40% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5193 | 51.93% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.9228 | 92.28% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8842 | 88.42% |
| P-glycoprotein inhibitior | - | 0.9389 | 93.89% |
| P-glycoprotein substrate | - | 0.7805 | 78.05% |
| CYP3A4 substrate | + | 0.5306 | 53.06% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.7454 | 74.54% |
| CYP3A4 inhibition | - | 0.8660 | 86.60% |
| CYP2C9 inhibition | - | 0.9220 | 92.20% |
| CYP2C19 inhibition | - | 0.7288 | 72.88% |
| CYP2D6 inhibition | - | 0.9275 | 92.75% |
| CYP1A2 inhibition | - | 0.7485 | 74.85% |
| CYP2C8 inhibition | - | 0.9182 | 91.82% |
| CYP inhibitory promiscuity | - | 0.8964 | 89.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5251 | 52.51% |
| Carcinogenicity (trinary) | Non-required | 0.6201 | 62.01% |
| Eye corrosion | - | 0.6269 | 62.69% |
| Eye irritation | - | 0.7588 | 75.88% |
| Skin irritation | - | 0.6849 | 68.49% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4042 | 40.42% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | + | 0.5741 | 57.41% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.7639 | 76.39% |
| Acute Oral Toxicity (c) | III | 0.7315 | 73.15% |
| Estrogen receptor binding | - | 0.8329 | 83.29% |
| Androgen receptor binding | - | 0.7930 | 79.30% |
| Thyroid receptor binding | - | 0.8008 | 80.08% |
| Glucocorticoid receptor binding | - | 0.6241 | 62.41% |
| Aromatase binding | - | 0.7818 | 78.18% |
| PPAR gamma | - | 0.7273 | 72.73% |
| Honey bee toxicity | - | 0.4692 | 46.92% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8381 | 83.81% |
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 | 92.65% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.38% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.94% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.10% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.60% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.11% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.76% | 91.49% |
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 | 72732363 |
| LOTUS | LTS0213719 |
| wikiData | Q105034630 |