[(2S,3R,5S,6S,8R)-6-acetyloxy-8-(1-bromopropyl)-5-chloro-2-[(Z)-pent-2-en-4-ynyl]oxocan-3-yl] acetate
| Internal ID | e003d12d-7c5b-4594-a763-9589f23d501c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | [(2S,3R,5S,6S,8R)-6-acetyloxy-8-(1-bromopropyl)-5-chloro-2-[(Z)-pent-2-en-4-ynyl]oxocan-3-yl] acetate |
| SMILES (Canonical) | CCC(C1CC(C(CC(C(O1)CC=CC#C)OC(=O)C)Cl)OC(=O)C)Br |
| SMILES (Isomeric) | CCC([C@H]1C[C@@H]([C@H](C[C@H]([C@@H](O1)C/C=C\C#C)OC(=O)C)Cl)OC(=O)C)Br |
| InChI | InChI=1S/C19H26BrClO5/c1-5-7-8-9-16-19(25-13(4)23)10-15(21)18(24-12(3)22)11-17(26-16)14(20)6-2/h1,7-8,14-19H,6,9-11H2,2-4H3/b8-7-/t14?,15-,16-,17+,18-,19+/m0/s1 |
| InChI Key | IZUAHIQVPWUNPB-SYCPSLIESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26BrClO5 |
| Molecular Weight | 449.80 g/mol |
| Exact Mass | 448.06521 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,5S,6S,8R)-6-acetyloxy-8-(1-bromopropyl)-5-chloro-2-[(Z)-pent-2-en-4-ynyl]oxocan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e1a5e0d0-85b4-11ee-a04f-17072e26d1cb.jpg "2D Structure of [(2S,3R,5S,6S,8R)-6-acetyloxy-8-(1-bromopropyl)-5-chloro-2-[(Z)-pent-2-en-4-ynyl]oxocan-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.87% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.37% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.95% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.99% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.25% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.13% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.05% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.97% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.57% | 90.17% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.31% | 89.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.70% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.44% | 96.61% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.00% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.78% | 97.21% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.90% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.57% | 97.09% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 10906473 |
| LOTUS | LTS0080356 |
| wikiData | Q105123481 |