1-[2-[[6-(2,3,4,6,9,11-Hexachloro-5-hydroxytridec-7-enyl)-5-methyl-1,3-dioxan-4-yl]-hydroxymethyl]-1,3-thiazol-4-yl]ethanone
| Internal ID | 9d192ca2-0c58-47c8-93c7-835ae5e3d6f9 |
| 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]-hydroxymethyl]-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)O)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)O)C)Cl)Cl)Cl)O)Cl)Cl)Cl |
| InChI | InChI=1S/C24H33Cl6NO5S/c1-4-13(25)7-14(26)5-6-15(27)21(33)20(30)19(29)16(28)8-18-11(2)23(36-10-35-18)22(34)24-31-17(9-37-24)12(3)32/h5-6,9,11,13-16,18-23,33-34H,4,7-8,10H2,1-3H3 |
| InChI Key | RYSXYKPCSNNWNU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H33Cl6NO5S |
| Molecular Weight | 660.30 g/mol |
| Exact Mass | 659.018110 g/mol |
| Topological Polar Surface Area (TPSA) | 117.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.51 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| 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]-hydroxymethyl]-1,3-thiazol-4-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/727ef250-844c-11ee-b2ff-5d738cf5372c.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]-hydroxymethyl]-1,3-thiazol-4-yl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9223 | 92.23% |
| Caco-2 | - | 0.8362 | 83.62% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5443 | 54.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8417 | 84.17% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7891 | 78.91% |
| P-glycoprotein inhibitior | + | 0.5956 | 59.56% |
| P-glycoprotein substrate | + | 0.6427 | 64.27% |
| CYP3A4 substrate | + | 0.6416 | 64.16% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.8455 | 84.55% |
| CYP3A4 inhibition | - | 0.6440 | 64.40% |
| CYP2C9 inhibition | - | 0.5636 | 56.36% |
| CYP2C19 inhibition | + | 0.5435 | 54.35% |
| CYP2D6 inhibition | - | 0.8676 | 86.76% |
| CYP1A2 inhibition | - | 0.5345 | 53.45% |
| CYP2C8 inhibition | + | 0.5553 | 55.53% |
| CYP inhibitory promiscuity | + | 0.5932 | 59.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5322 | 53.22% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9381 | 93.81% |
| Skin irritation | - | 0.7635 | 76.35% |
| Skin corrosion | - | 0.9167 | 91.67% |
| Ames mutagenesis | - | 0.5254 | 52.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6903 | 69.03% |
| Micronuclear | - | 0.5241 | 52.41% |
| Hepatotoxicity | + | 0.6609 | 66.09% |
| skin sensitisation | - | 0.8153 | 81.53% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8523 | 85.23% |
| Acute Oral Toxicity (c) | III | 0.6105 | 61.05% |
| Estrogen receptor binding | + | 0.6262 | 62.62% |
| Androgen receptor binding | + | 0.6534 | 65.34% |
| Thyroid receptor binding | - | 0.4879 | 48.79% |
| Glucocorticoid receptor binding | + | 0.6419 | 64.19% |
| Aromatase binding | + | 0.6451 | 64.51% |
| PPAR gamma | + | 0.5687 | 56.87% |
| Honey bee toxicity | - | 0.7797 | 77.97% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9304 | 93.04% |
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 | 98.23% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.83% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.40% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.83% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.85% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.73% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.05% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.02% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.65% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.48% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.95% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.83% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.30% | 98.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.69% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.24% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.33% | 93.56% |
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 | 162814873 |
| LOTUS | LTS0189659 |
| wikiData | Q104197071 |