1,8-Dichloro-6-(chloromethyl)-2-methylocta-2,6-diene
| Internal ID | 79ddffd5-e723-4fee-b36b-2ed187fe50c7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | 1,8-dichloro-6-(chloromethyl)-2-methylocta-2,6-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H15Cl3/c1-9(7-12)3-2-4-10(8-13)5-6-11/h3,5H,2,4,6-8H2,1H3 |
| InChI Key | BEWXKOHVUWVSFA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H15Cl3 |
| Molecular Weight | 241.60 g/mol |
| Exact Mass | 240.023934 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| 1,8-Dichloro-6-(chloromethyl)-2-methylocta-2,6-diene |
| DTXSID60764434 |
| RefChem:73740 |
| DTXCID50715177 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | + | 0.8403 | 84.03% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5265 | 52.65% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.9133 | 91.33% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7331 | 73.31% |
| P-glycoprotein inhibitior | - | 0.9791 | 97.91% |
| P-glycoprotein substrate | - | 0.8850 | 88.50% |
| CYP3A4 substrate | - | 0.5642 | 56.42% |
| CYP2C9 substrate | - | 0.7933 | 79.33% |
| CYP2D6 substrate | - | 0.7574 | 75.74% |
| CYP3A4 inhibition | - | 0.9549 | 95.49% |
| CYP2C9 inhibition | - | 0.9058 | 90.58% |
| CYP2C19 inhibition | - | 0.8382 | 83.82% |
| CYP2D6 inhibition | - | 0.9097 | 90.97% |
| CYP1A2 inhibition | - | 0.6462 | 64.62% |
| CYP2C8 inhibition | - | 0.9508 | 95.08% |
| CYP inhibitory promiscuity | - | 0.7547 | 75.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5413 | 54.13% |
| Carcinogenicity (trinary) | Danger | 0.3529 | 35.29% |
| Eye corrosion | + | 0.8723 | 87.23% |
| Eye irritation | - | 0.5120 | 51.20% |
| Skin irritation | + | 0.7835 | 78.35% |
| Skin corrosion | - | 0.4944 | 49.44% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5851 | 58.51% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | + | 0.8361 | 83.61% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7361 | 73.61% |
| Acute Oral Toxicity (c) | III | 0.8184 | 81.84% |
| Estrogen receptor binding | - | 0.8821 | 88.21% |
| Androgen receptor binding | - | 0.8976 | 89.76% |
| Thyroid receptor binding | - | 0.7656 | 76.56% |
| Glucocorticoid receptor binding | - | 0.4836 | 48.36% |
| Aromatase binding | - | 0.8739 | 87.39% |
| PPAR gamma | - | 0.6240 | 62.40% |
| Honey bee toxicity | - | 0.8116 | 81.16% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 |
|---|---|---|---|---|
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.16% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.22% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.43% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.49% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71336638 |
| LOTUS | LTS0027976 |
| wikiData | Q82720993 |