[(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-5-decanoyloxy-4-hydroxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,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]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate
| Internal ID | 1b459498-c20e-4f0f-8f96-57bcf716afd6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-5-decanoyloxy-4-hydroxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,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]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate |
| SMILES (Canonical) | CCCCCCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2C(OC(C(C2O)OC(=O)CCCCCCCCC)OC3C(OC4C(C3O)OC(=O)CCCCCCCCCC(OC5C(O4)C(C(C(O5)C)O)O)CCCCC)C)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)OC(=O)CCCCCCCCC)O[C@H]3[C@@H](O[C@@H]4[C@@H]([C@@H]3O)OC(=O)CCCCCCCCC[C@@H](O[C@H]5[C@H](O4)[C@H]([C@H]([C@H](O5)C)O)O)CCCCC)C)C)C |
| InChI | InChI=1S/C62H110O20/c1-8-11-14-16-18-19-23-27-31-36-44(63)77-53-40(5)73-59(50(69)49(53)68)80-54-41(6)74-61(57(51(54)70)78-45(64)37-32-26-21-17-15-12-9-2)81-55-42(7)75-62-58(52(55)71)79-46(65)38-33-28-24-20-22-25-30-35-43(34-29-13-10-3)76-60-56(82-62)48(67)47(66)39(4)72-60/h39-43,47-62,66-71H,8-38H2,1-7H3/t39-,40+,41+,42+,43+,47+,48+,49+,50-,51-,52-,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+/m1/s1 |
| InChI Key | SDXFXTNFNRWPAA-MYUCETKESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C62H110O20 |
| Molecular Weight | 1175.50 g/mol |
| Exact Mass | 1174.75904589 g/mol |
| Topological Polar Surface Area (TPSA) | 274.00 Ų |
| XlogP | 12.00 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-5-decanoyloxy-4-hydroxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,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]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] dodecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6ecc43c0-8614-11ee-9198-0346ad1bb054.jpg "2D Structure of [(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-5-decanoyloxy-4-hydroxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,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]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-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 | 98.63% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.55% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 95.50% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.35% | 99.17% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.67% | 100.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 90.32% | 90.24% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.72% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.29% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.36% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.93% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.61% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.44% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.09% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.85% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.84% | 93.56% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 85.72% | 98.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.22% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.62% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.72% | 95.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.31% | 92.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.30% | 99.23% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.64% | 91.81% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.18% | 83.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.13% | 90.71% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.02% | 96.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.97% | 96.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.87% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.50% | 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 batatas |
| PubChem | 25131111 |
| LOTUS | LTS0072159 |
| wikiData | Q105250911 |