(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3S)-10-hydroxydec-8-en-4,6-diyn-3-yl]oxyoxane-3,4,5-triol
| Internal ID | 7c8269ae-2dcd-4bcb-b9ff-cb5abc124518 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3S)-10-hydroxydec-8-en-4,6-diyn-3-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CCC(C#CC#CC=CCO)OC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O |
| SMILES (Isomeric) | CC[C@@H](C#CC#C/C=C/CO)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 |
| InChI | InChI=1S/C21H30O11/c1-2-13(8-6-4-3-5-7-9-22)31-19-17(26)16(25)15(24)14(32-19)10-29-20-18(27)21(28,11-23)12-30-20/h5,7,13-20,22-28H,2,9-12H2,1H3/b7-5+/t13-,14+,15+,16-,17+,18-,19+,20+,21+/m0/s1 |
| InChI Key | GSJDAQQWMTXNPK-PHTIMLHRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H30O11 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.17881177 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | -2.50 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3S)-10-hydroxydec-8-en-4,6-diyn-3-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d46823d0-8624-11ee-8513-e561cd6c0ac8.jpg "2D Structure of (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3S)-10-hydroxydec-8-en-4,6-diyn-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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.91% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.89% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.07% | 92.86% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 91.54% | 97.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.52% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.76% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.21% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.31% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.80% | 96.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.42% | 92.32% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.07% | 95.83% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.51% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.69% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.11% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.71% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.58% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.36% | 86.92% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.83% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.14% | 94.45% |
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.
| Atractylodes lancea |
| PubChem | 163015526 |
| LOTUS | LTS0067095 |
| wikiData | Q105017205 |