[(2S,3R,4S,5S,7R)-3-(bromomethyl)-5-chloro-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyloxepan-4-yl] acetate
| Internal ID | bf5e5bb9-6660-4257-915d-54eb0bfec40a |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | [(2S,3R,4S,5S,7R)-3-(bromomethyl)-5-chloro-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyloxepan-4-yl] acetate |
| SMILES (Canonical) | CCC1C(C(C(CC(O1)C(CC=CC#C)Cl)Cl)OC(=O)C)CBr |
| SMILES (Isomeric) | CC[C@H]1[C@H]([C@@H]([C@H](C[C@@H](O1)[C@@H](C/C=C\C#C)Cl)Cl)OC(=O)C)CBr |
| InChI | InChI=1S/C17H23BrCl2O3/c1-4-6-7-8-13(19)16-9-14(20)17(22-11(3)21)12(10-18)15(5-2)23-16/h1,6-7,12-17H,5,8-10H2,2-3H3/b7-6-/t12-,13-,14+,15+,16-,17+/m1/s1 |
| InChI Key | ZRNIGMYDZPOFHS-PSEGXXMFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H23BrCl2O3 |
| Molecular Weight | 426.20 g/mol |
| Exact Mass | 424.02076 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,7R)-3-(bromomethyl)-5-chloro-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyloxepan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7024dea0-8336-11ee-9022-b19fc3643e2b.jpg "2D Structure of [(2S,3R,4S,5S,7R)-3-(bromomethyl)-5-chloro-7-[(Z,1R)-1-chlorohex-3-en-5-ynyl]-2-ethyloxepan-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.5280 | 52.80% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6701 | 67.01% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8317 | 83.17% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6138 | 61.38% |
| P-glycoprotein inhibitior | - | 0.6233 | 62.33% |
| P-glycoprotein substrate | - | 0.7302 | 73.02% |
| CYP3A4 substrate | + | 0.6353 | 63.53% |
| CYP2C9 substrate | - | 0.8182 | 81.82% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | - | 0.7307 | 73.07% |
| CYP2C9 inhibition | - | 0.7688 | 76.88% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8996 | 89.96% |
| CYP1A2 inhibition | - | 0.6454 | 64.54% |
| CYP2C8 inhibition | - | 0.6000 | 60.00% |
| CYP inhibitory promiscuity | - | 0.6103 | 61.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6371 | 63.71% |
| Carcinogenicity (trinary) | Non-required | 0.5001 | 50.01% |
| Eye corrosion | - | 0.8678 | 86.78% |
| Eye irritation | - | 0.9822 | 98.22% |
| Skin irritation | - | 0.6981 | 69.81% |
| Skin corrosion | - | 0.8485 | 84.85% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7287 | 72.87% |
| Micronuclear | - | 0.6693 | 66.93% |
| Hepatotoxicity | + | 0.5926 | 59.26% |
| skin sensitisation | - | 0.6004 | 60.04% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4760 | 47.60% |
| Acute Oral Toxicity (c) | III | 0.5446 | 54.46% |
| Estrogen receptor binding | + | 0.8356 | 83.56% |
| Androgen receptor binding | - | 0.7162 | 71.62% |
| Thyroid receptor binding | + | 0.6504 | 65.04% |
| Glucocorticoid receptor binding | + | 0.7003 | 70.03% |
| Aromatase binding | - | 0.7043 | 70.43% |
| PPAR gamma | + | 0.5178 | 51.78% |
| Honey bee toxicity | - | 0.6791 | 67.91% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5745 | 57.45% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 | 96.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.60% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.96% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.94% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.99% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.67% | 96.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.72% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.91% | 97.21% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.65% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.01% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.76% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.57% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.28% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.94% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.52% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.31% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.84% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.69% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.30% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.53% | 92.62% |
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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| PubChem | 163032914 |
| LOTUS | LTS0219332 |
| wikiData | Q105382093 |