[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-4-octanoyloxy-6-[[(1S,3R,4S,5S,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] decanoate
| Internal ID | a3df4276-5b30-4b2b-bfc4-b7ddfe101493 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-4-octanoyloxy-6-[[(1S,3R,4S,5S,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] decanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C58H102O21/c1-7-10-13-15-17-22-27-31-40(60)74-49-35(4)69-55(46(66)45(49)65)77-50-36(5)70-56(47(67)52(50)75-41(61)32-26-20-14-11-8-2)78-51-37(6)71-57-48(68)53(51)76-42(62)33-28-23-19-16-18-21-25-30-38(29-24-12-9-3)72-58-54(79-57)44(64)43(63)39(34-59)73-58/h35-39,43-59,63-68H,7-34H2,1-6H3/t35-,36-,37-,38-,39+,43+,44-,45-,46+,47+,48+,49-,50-,51-,52-,53-,54+,55-,56-,57-,58+/m0/s1 |
| InChI Key | JKGOWAUSJIKCCO-DAKYECRCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C58H102O21 |
| Molecular Weight | 1135.40 g/mol |
| Exact Mass | 1134.69136026 g/mol |
| Topological Polar Surface Area (TPSA) | 294.00 Ų |
| XlogP | 9.30 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-4-octanoyloxy-6-[[(1S,3R,4S,5S,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] decanoate](https://plantaedb.com/storage/docs/compounds/2023/11/10d66bd0-863a-11ee-bcd4-d7d1f01167ab.jpg "2D Structure of [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2S,3S,4S,5R,6S)-5-hydroxy-2-methyl-4-octanoyloxy-6-[[(1S,3R,4S,5S,6R,8R,10S,22S,23S,24S,26R)-4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] decanoate")
| 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 | 97.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.92% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.87% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.42% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.23% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.17% | 97.79% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.88% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.30% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.16% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.82% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.37% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.19% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.09% | 93.56% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 87.86% | 90.24% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.48% | 96.21% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.64% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.51% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.34% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.17% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.13% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.59% | 93.67% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 82.94% | 98.57% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 81.61% | 92.08% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.23% | 82.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.07% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.03% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.82% | 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.
| Ipomoea purpurea |
| PubChem | 10396446 |
| LOTUS | LTS0084668 |
| wikiData | Q105130198 |