(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol
| Internal ID | 4e62d6c1-85c5-4858-be03-075296a7f3a2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O)C |
| SMILES (Isomeric) | CC(=CCC[C@@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O)C |
| InChI | InChI=1S/C21H36O10/c1-5-20(4,8-6-7-12(2)3)31-18-16(25)15(24)14(23)13(30-18)9-28-19-17(26)21(27,10-22)11-29-19/h5,7,13-19,22-27H,1,6,8-11H2,2-4H3/t13-,14-,15+,16-,17+,18+,19-,20-,21-/m1/s1 |
| InChI Key | DYFCOKYVRKPCBE-QZAXRJMVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H36O10 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/4c2c0150-80f1-11ee-b0f7-8d04f7ac6234.jpg "2D Structure of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(3S)-3,7-dimethylocta-1,6-dien-3-yl]oxyoxane-3,4,5-triol")
| 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 | 98.51% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.93% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.83% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.34% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.76% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.17% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.59% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.40% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.17% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.05% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.05% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.74% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.89% | 100.00% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 83.79% | 97.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.64% | 96.09% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.57% | 97.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.95% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.32% | 95.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.20% | 91.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.85% | 92.94% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.56% | 100.00% |
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.
| Artemisia scoparia |
| PubChem | 163022784 |
| LOTUS | LTS0217967 |
| wikiData | Q105191878 |