1-[2-[methoxy-[(4R)-5-methyl-6-[2,3,4-trichloro-4-[(2S,3R)-3-[(E)-5-chloro-1-hydroxyhept-2-enyl]oxiran-2-yl]butyl]-1,3-dioxan-4-yl]methyl]-1,3-thiazol-4-yl]ethanone
| Internal ID | 26198880-7453-4c55-b4ff-00c22a7e4337 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 1-[2-[methoxy-[(4R)-5-methyl-6-[2,3,4-trichloro-4-[(2S,3R)-3-[(E)-5-chloro-1-hydroxyhept-2-enyl]oxiran-2-yl]butyl]-1,3-dioxan-4-yl]methyl]-1,3-thiazol-4-yl]ethanone |
| SMILES (Canonical) | CCC(CC=CC(C1C(O1)C(C(C(CC2C(C(OCO2)C(C3=NC(=CS3)C(=O)C)OC)C)Cl)Cl)Cl)O)Cl |
| SMILES (Isomeric) | CCC(C/C=C/C([C@@H]1[C@H](O1)C(C(C(CC2C([C@@H](OCO2)C(C3=NC(=CS3)C(=O)C)OC)C)Cl)Cl)Cl)O)Cl |
| InChI | InChI=1S/C25H35Cl4NO6S/c1-5-14(26)7-6-8-17(32)22-23(36-22)20(29)19(28)15(27)9-18-12(2)21(35-11-34-18)24(33-4)25-30-16(10-37-25)13(3)31/h6,8,10,12,14-15,17-24,32H,5,7,9,11H2,1-4H3/b8-6+/t12?,14?,15?,17?,18?,19?,20?,21-,22-,23-,24?/m1/s1 |
| InChI Key | AUXCARRWWRCVMM-RLLHKOTFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H35Cl4NO6S |
| Molecular Weight | 619.40 g/mol |
| Exact Mass | 619.090970 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 5.72 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of 1-[2-[methoxy-[(4R)-5-methyl-6-[2,3,4-trichloro-4-[(2S,3R)-3-[(E)-5-chloro-1-hydroxyhept-2-enyl]oxiran-2-yl]butyl]-1,3-dioxan-4-yl]methyl]-1,3-thiazol-4-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/17562ce0-8646-11ee-a5f7-a5de7ba8a5c8.jpg "2D Structure of 1-[2-[methoxy-[(4R)-5-methyl-6-[2,3,4-trichloro-4-[(2S,3R)-3-[(E)-5-chloro-1-hydroxyhept-2-enyl]oxiran-2-yl]butyl]-1,3-dioxan-4-yl]methyl]-1,3-thiazol-4-yl]ethanone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9281 | 92.81% |
| Caco-2 | - | 0.8115 | 81.15% |
| Blood Brain Barrier | + | 0.6271 | 62.71% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5272 | 52.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8262 | 82.62% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7647 | 76.47% |
| P-glycoprotein inhibitior | + | 0.6497 | 64.97% |
| P-glycoprotein substrate | + | 0.6048 | 60.48% |
| CYP3A4 substrate | + | 0.6832 | 68.32% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8501 | 85.01% |
| CYP3A4 inhibition | - | 0.5699 | 56.99% |
| CYP2C9 inhibition | - | 0.5524 | 55.24% |
| CYP2C19 inhibition | + | 0.5619 | 56.19% |
| CYP2D6 inhibition | - | 0.8607 | 86.07% |
| CYP1A2 inhibition | - | 0.5219 | 52.19% |
| CYP2C8 inhibition | + | 0.6133 | 61.33% |
| CYP inhibitory promiscuity | + | 0.7213 | 72.13% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7938 | 79.38% |
| Carcinogenicity (trinary) | Non-required | 0.5434 | 54.34% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.9380 | 93.80% |
| Skin irritation | - | 0.7703 | 77.03% |
| Skin corrosion | - | 0.9217 | 92.17% |
| Ames mutagenesis | + | 0.5046 | 50.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6814 | 68.14% |
| Micronuclear | + | 0.5259 | 52.59% |
| Hepatotoxicity | + | 0.5611 | 56.11% |
| skin sensitisation | - | 0.8082 | 80.82% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8802 | 88.02% |
| Acute Oral Toxicity (c) | III | 0.5894 | 58.94% |
| Estrogen receptor binding | + | 0.6938 | 69.38% |
| Androgen receptor binding | + | 0.6195 | 61.95% |
| Thyroid receptor binding | + | 0.5218 | 52.18% |
| Glucocorticoid receptor binding | + | 0.6604 | 66.04% |
| Aromatase binding | + | 0.6253 | 62.53% |
| PPAR gamma | + | 0.5502 | 55.02% |
| Honey bee toxicity | - | 0.6995 | 69.95% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8901 | 89.01% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.05% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 99.01% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.86% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.59% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.31% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.03% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.65% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.67% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.40% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.94% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.71% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.64% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.90% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.03% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.27% | 96.61% |
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 | 139591173 |
| LOTUS | LTS0183624 |
| wikiData | Q104246403 |