[(2R,3S,5S)-5-(1-chlorohex-3-en-5-ynyl)-2-(3-chloropent-1-enyl)oxolan-3-yl] acetate
| Internal ID | 984ead05-6782-48fc-b7c9-8f5ea2a04c48 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | [(2R,3S,5S)-5-(1-chlorohex-3-en-5-ynyl)-2-(3-chloropent-1-enyl)oxolan-3-yl] acetate |
| SMILES (Canonical) | CCC(C=CC1C(CC(O1)C(CC=CC#C)Cl)OC(=O)C)Cl |
| SMILES (Isomeric) | CCC(C=C[C@@H]1[C@H](C[C@H](O1)C(CC=CC#C)Cl)OC(=O)C)Cl |
| InChI | InChI=1S/C17H22Cl2O3/c1-4-6-7-8-14(19)16-11-17(21-12(3)20)15(22-16)10-9-13(18)5-2/h1,6-7,9-10,13-17H,5,8,11H2,2-3H3/t13?,14?,15-,16+,17+/m1/s1 |
| InChI Key | VFEVOEOMQSLWCB-JWRYVHENSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H22Cl2O3 |
| Molecular Weight | 345.30 g/mol |
| Exact Mass | 344.0945999 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,5S)-5-(1-chlorohex-3-en-5-ynyl)-2-(3-chloropent-1-enyl)oxolan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2r3s5s-5-1-chlorohex-3-en-5-ynyl-2-3-chloropent-1-enyloxolan-3-yl-acetate.jpg "2D Structure of [(2R,3S,5S)-5-(1-chlorohex-3-en-5-ynyl)-2-(3-chloropent-1-enyl)oxolan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 95.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.18% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.57% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.63% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.60% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.34% | 98.75% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.95% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.83% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.15% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.07% | 93.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.54% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.78% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.40% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.11% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.09% | 89.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.86% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.02% | 95.50% |
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 | 163021973 |
| LOTUS | LTS0084278 |
| wikiData | Q105285178 |