[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate
| Internal ID | 8de78a20-2a49-4ad8-b9b2-6f9a6c774184 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)CC([C@@H]1/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C |
| InChI | InChI=1S/C27H38O11/c1-14-11-20(32)12-27(7,8)21(14)10-9-15(2)34-26-25(37-19(6)31)24(36-18(5)30)23(35-17(4)29)22(38-26)13-33-16(3)28/h9-11,15,21-26H,12-13H2,1-8H3/b10-9+/t15-,21-,22-,23-,24+,25-,26-/m1/s1 |
| InChI Key | NILGFPDWHHOUSF-IOLHSJAOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O11 |
| Molecular Weight | 538.60 g/mol |
| Exact Mass | 538.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/91c1be20-86f7-11ee-ae86-e3ea3cdfe8f2.jpg "2D Structure of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E,2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-2-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.16% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.84% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.36% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.95% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.57% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.14% | 94.73% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.04% | 92.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.49% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.21% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.72% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.78% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.57% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.95% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.70% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.63% | 97.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.54% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.28% | 99.23% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.16% | 94.80% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.82% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.46% | 96.43% |
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.
| Rosa transmorrisonensis |
| PubChem | 163021930 |
| LOTUS | LTS0035592 |
| wikiData | Q105179876 |