[(3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-dec-8-en-4,6-diynoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl acetate
| Internal ID | 4d4c85a6-e43c-4f35-9d61-3df0fe3c2722 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [(3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-dec-8-en-4,6-diynoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl acetate |
| SMILES (Canonical) | CC=CC#CC#CCCCOC1C(C(C(C(O1)COC2C(C(CO2)(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C/C=C/C#CC#CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C33H42O16/c1-8-9-10-11-12-13-14-15-16-40-31-29(46-23(5)37)28(45-22(4)36)27(44-21(3)35)26(48-31)17-41-32-30(47-24(6)38)33(19-43-32,49-25(7)39)18-42-20(2)34/h8-9,26-32H,14-19H2,1-7H3/b9-8+/t26-,27-,28+,29-,30+,31-,32-,33-/m1/s1 |
| InChI Key | SDTMBPYOCFDVKX-FTGIQZOTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H42O16 |
| Molecular Weight | 694.70 g/mol |
| Exact Mass | 694.24728525 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [(3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-dec-8-en-4,6-diynoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/91482000-86f3-11ee-bb62-cfea7c3159f2.jpg "2D Structure of [(3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-dec-8-en-4,6-diynoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 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 | 98.54% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.81% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.07% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.92% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 89.26% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.31% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.99% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.86% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.23% | 94.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.10% | 94.80% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.71% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.48% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.37% | 99.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.33% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.72% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.41% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.10% | 89.34% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.80% | 97.53% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.30% | 96.00% |
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.
| Aster auriculatus |
| PubChem | 163020904 |
| LOTUS | LTS0211752 |
| wikiData | Q105250827 |