[(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,6S)-5-decanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7S,8R,20S,22S,24R,25S,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate
| Internal ID | a40f866f-93af-42e9-be69-823b79c72bf2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,6S)-5-decanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7S,8R,20S,22S,24R,25S,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate |
| SMILES (Canonical) | CCCCCCCCCCCC(=O)OC1C(C(C(OC1OC2C(OC3C(C2O)OC(=O)CCCCCCCCCC(OC4C(O3)C(C(C(O4)C)O)O)CCCCC)C)C)OC5C(C(C(C(O5)C)OC(=O)CCCCCCCCC)O)O)OC6C(C(C(C(O6)CO)O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCC(=O)O[C@H]1[C@H]([C@H]([C@@H](O[C@@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@H]2O)OC(=O)CCCCCCCCC[C@@H](O[C@@H]4[C@H](O3)[C@H]([C@@H]([C@H](O4)C)O)O)CCCCC)C)C)O[C@H]5[C@@H]([C@H](C([C@@H](O5)C)OC(=O)CCCCCCCCC)O)O)O[C@@H]6[C@H]([C@H]([C@H]([C@H](O6)CO)O)O)O |
| InChI | InChI=1S/C68H120O25/c1-8-11-14-16-18-19-23-27-33-38-48(72)89-63-62(93-65-54(78)51(75)50(74)45(39-69)86-65)59(91-64-55(79)53(77)57(41(5)82-64)87-46(70)36-31-26-21-17-15-12-9-2)43(7)84-68(63)90-58-42(6)83-67-61(56(58)80)88-47(71)37-32-28-24-20-22-25-30-35-44(34-29-13-10-3)85-66-60(92-67)52(76)49(73)40(4)81-66/h40-45,49-69,73-80H,8-39H2,1-7H3/t40-,41+,42+,43+,44+,45-,49-,50+,51+,52+,53-,54+,55-,56+,57?,58+,59+,60-,61-,62+,63+,64+,65-,66-,67+,68-/m1/s1 |
| InChI Key | SNOPFOASRYQPCY-LTGYXTJHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C68H120O25 |
| Molecular Weight | 1337.70 g/mol |
| Exact Mass | 1336.81186931 g/mol |
| Topological Polar Surface Area (TPSA) | 353.00 Ų |
| XlogP | 10.40 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,6S)-5-decanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7S,8R,20S,22S,24R,25S,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/55402cb0-86e1-11ee-8b71-11de7104bc26.jpg "2D Structure of [(2R,3S,4S,5S,6S)-5-[(2S,3R,4R,6S)-5-decanoyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-6-methyl-2-[[(1R,3S,5S,6R,7S,8R,20S,22S,24R,25S,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]-4-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] dodecanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.73% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.92% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 96.64% | 92.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.72% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.39% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.21% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.35% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.69% | 97.36% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.66% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.93% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.43% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.54% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.37% | 86.33% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 86.60% | 90.24% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.31% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.91% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.70% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.39% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.07% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.56% | 91.19% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.56% | 96.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.41% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.39% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.94% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.58% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.11% | 91.81% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.87% | 92.08% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.69% | 83.00% |
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.
| Ipomoea batatas |
| PubChem | 163194527 |
| LOTUS | LTS0123364 |
| wikiData | Q105256596 |