[(2R,3R,4S,5R)-4-acetyloxy-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxyoxan-3-yl] (2R)-2-methylbutanoate
| Internal ID | 00799a5b-d765-40ee-a6f9-077de14bc05e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [(2R,3R,4S,5R)-4-acetyloxy-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxyoxan-3-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(C(COC1OCC=C(C)CCC=C(C)C)O)OC(=O)C |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1OC/C=C(\C)/CCC=C(C)C)O)OC(=O)C |
| InChI | InChI=1S/C22H36O7/c1-7-16(5)21(25)29-20-19(28-17(6)23)18(24)13-27-22(20)26-12-11-15(4)10-8-9-14(2)3/h9,11,16,18-20,22,24H,7-8,10,12-13H2,1-6H3/b15-11+/t16-,18-,19+,20-,22-/m1/s1 |
| InChI Key | QPVACDWZMJDKHW-GWBSGUKYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O7 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R)-4-acetyloxy-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxyoxan-3-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/be825420-864b-11ee-8bc9-953e6eb77e2d.jpg "2D Structure of [(2R,3R,4S,5R)-4-acetyloxy-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-5-hydroxyoxan-3-yl] (2R)-2-methylbutanoate")
| 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 | 97.48% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.91% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.62% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.70% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.74% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.13% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.24% | 89.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.94% | 82.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.78% | 97.21% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.00% | 91.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.94% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.08% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.00% | 98.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.98% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.82% | 96.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.32% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.29% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.03% | 95.71% |
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.
| Polemonium viscosum |
| PubChem | 163185862 |
| LOTUS | LTS0036322 |
| wikiData | Q105225616 |