1-[2-[[6-(2,3,4,6,9,11-Hexachloro-5-hydroxytridec-7-enyl)-5-methyl-1,3-dioxan-4-yl]-methoxymethyl]-1,3-thiazol-4-yl]ethanone
| Internal ID | c12040ac-3498-4b15-a1ba-b2e28c4cbd67 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 1-[2-[[6-(2,3,4,6,9,11-hexachloro-5-hydroxytridec-7-enyl)-5-methyl-1,3-dioxan-4-yl]-methoxymethyl]-1,3-thiazol-4-yl]ethanone |
| SMILES (Canonical) | CCC(CC(C=CC(C(C(C(C(CC1C(C(OCO1)C(C2=NC(=CS2)C(=O)C)OC)C)Cl)Cl)Cl)O)Cl)Cl)Cl |
| SMILES (Isomeric) | CCC(CC(C=CC(C(C(C(C(CC1C(C(OCO1)C(C2=NC(=CS2)C(=O)C)OC)C)Cl)Cl)Cl)O)Cl)Cl)Cl |
| InChI | InChI=1S/C25H35Cl6NO5S/c1-5-14(26)8-15(27)6-7-16(28)22(34)21(31)20(30)17(29)9-19-12(2)23(37-11-36-19)24(35-4)25-32-18(10-38-25)13(3)33/h6-7,10,12,14-17,19-24,34H,5,8-9,11H2,1-4H3 |
| InChI Key | KVAGQEMNZHLCBY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H35Cl6NO5S |
| Molecular Weight | 674.30 g/mol |
| Exact Mass | 673.033760 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 7.16 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 1-[2-[[6-(2,3,4,6,9,11-Hexachloro-5-hydroxytridec-7-enyl)-5-methyl-1,3-dioxan-4-yl]-methoxymethyl]-1,3-thiazol-4-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/9279fa60-7ef7-11ee-b39e-e3a938f4bba7.jpg "2D Structure of 1-[2-[[6-(2,3,4,6,9,11-Hexachloro-5-hydroxytridec-7-enyl)-5-methyl-1,3-dioxan-4-yl]-methoxymethyl]-1,3-thiazol-4-yl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9584 | 95.84% |
| Caco-2 | - | 0.8234 | 82.34% |
| Blood Brain Barrier | + | 0.6021 | 60.21% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5619 | 56.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8384 | 83.84% |
| OATP1B3 inhibitior | + | 0.9286 | 92.86% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9261 | 92.61% |
| P-glycoprotein inhibitior | + | 0.6484 | 64.84% |
| P-glycoprotein substrate | + | 0.6548 | 65.48% |
| CYP3A4 substrate | + | 0.6655 | 66.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8497 | 84.97% |
| CYP3A4 inhibition | - | 0.7398 | 73.98% |
| CYP2C9 inhibition | - | 0.5421 | 54.21% |
| CYP2C19 inhibition | + | 0.5961 | 59.61% |
| CYP2D6 inhibition | - | 0.8685 | 86.85% |
| CYP1A2 inhibition | + | 0.5153 | 51.53% |
| CYP2C8 inhibition | + | 0.6297 | 62.97% |
| CYP inhibitory promiscuity | + | 0.6599 | 65.99% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7738 | 77.38% |
| Carcinogenicity (trinary) | Non-required | 0.5488 | 54.88% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9389 | 93.89% |
| Skin irritation | - | 0.7820 | 78.20% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.5654 | 56.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7243 | 72.43% |
| Micronuclear | - | 0.5441 | 54.41% |
| Hepatotoxicity | + | 0.6234 | 62.34% |
| skin sensitisation | - | 0.8087 | 80.87% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7665 | 76.65% |
| Acute Oral Toxicity (c) | III | 0.6127 | 61.27% |
| Estrogen receptor binding | + | 0.6437 | 64.37% |
| Androgen receptor binding | + | 0.6990 | 69.90% |
| Thyroid receptor binding | + | 0.5260 | 52.60% |
| Glucocorticoid receptor binding | + | 0.6524 | 65.24% |
| Aromatase binding | + | 0.6428 | 64.28% |
| PPAR gamma | + | 0.5906 | 59.06% |
| Honey bee toxicity | - | 0.7096 | 70.96% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8740 | 87.40% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.55% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.74% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.03% | 86.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.44% | 89.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.20% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.00% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.91% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.87% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.78% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.45% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.84% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.11% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.35% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.29% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162930060 |
| LOTUS | LTS0229937 |
| wikiData | Q104170622 |