[(2R,3R,4S,5R,6R)-2-(acetyloxymethyl)-3,5-dihydroxy-6-[(Z)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-4-yl] (2R)-2-methylbutanoate
| Internal ID | d918c1ec-67e6-4d09-b1de-f926f90910ce |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | [(2R,3R,4S,5R,6R)-2-(acetyloxymethyl)-3,5-dihydroxy-6-[(Z)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-4-yl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1C(C(OC(C1O)OCCC(=C)CCC=C(C)CO)COC(=O)C)O |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)OCCC(=C)CC/C=C(/C)\CO)COC(=O)C)O |
| InChI | InChI=1S/C23H38O9/c1-6-16(4)22(28)32-21-19(26)18(13-30-17(5)25)31-23(20(21)27)29-11-10-14(2)8-7-9-15(3)12-24/h9,16,18-21,23-24,26-27H,2,6-8,10-13H2,1,3-5H3/b15-9-/t16-,18-,19-,20-,21+,23-/m1/s1 |
| InChI Key | MRIMBUIEDAQFSE-RPRWTWKRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H38O9 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6R)-2-(acetyloxymethyl)-3,5-dihydroxy-6-[(Z)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-4-yl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4b9924c0-85fc-11ee-9322-950eab1705a2.jpg "2D Structure of [(2R,3R,4S,5R,6R)-2-(acetyloxymethyl)-3,5-dihydroxy-6-[(Z)-8-hydroxy-7-methyl-3-methylideneoct-6-enoxy]oxan-4-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 | 96.77% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.56% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.10% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.02% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.35% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.63% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.05% | 96.47% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.66% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.72% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.13% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.74% | 96.77% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.65% | 82.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.79% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.42% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.28% | 94.33% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 84.21% | 97.88% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.77% | 97.29% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.68% | 89.50% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.09% | 97.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.55% | 95.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.47% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.35% | 89.00% |
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.
| Tetraneuris linearifolia |
| PubChem | 163031167 |
| LOTUS | LTS0181668 |
| wikiData | Q105170620 |