[(2S,3S,4R,5R)-2-Methyl-5-(2-methylbutanoyloxy)-6-[[(3R,4S,5R,6R,8R,10S,22S,23R,24R,26R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 2-methylbutanoate
| Internal ID | 8d3c8ace-6a6d-405f-852f-f8a3f47d7f14 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2S,3S,4R,5R)-2-methyl-5-(2-methylbutanoyloxy)-6-[[(3R,4S,5R,6R,8R,10S,22S,23R,24R,26R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H86O21/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)66-40-35(55)31(24-51)65-50(69-41-37(57)34(54)28(7)62-48(41)64-30)43(40)71-49-44(68-46(60)26(5)11-3)42(39(29(8)63-49)67-45(59)25(4)10-2)70-47-38(58)36(56)33(53)27(6)61-47/h25-31,33-44,47-51,53-58H,9-24H2,1-8H3/t25?,26?,27-,28+,29-,30-,31+,33-,34-,35+,36+,37-,38+,39-,40-,41+,42+,43+,44+,47?,48-,49?,50?/m0/s1 |
| InChI Key | DWBKNMQALHFQLC-YRILAVAVSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C50H86O21 |
| Molecular Weight | 1023.20 g/mol |
| Exact Mass | 1022.56615975 g/mol |
| Topological Polar Surface Area (TPSA) | 294.00 Ų |
| XlogP | 5.10 |
| NSC670190 |
| [(2S,3S,4R,5R)-2-Methyl-5-(2-methylbutanoyloxy)-6-[[(3R,4S,5R,6R,8R,10S,22S,23R,24R,26R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 2-methylbutanoate |
| [(2S,3S,4R,5R)-2-methyl-5-(2-methylbutanoyloxy)-6-[trihydroxy-(hydroxymethyl)-methyl-oxo-pentyl-[?]yl]oxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] 2-methylbutanoate |
![2D Structure of [(2S,3S,4R,5R)-2-Methyl-5-(2-methylbutanoyloxy)-6-[[(3R,4S,5R,6R,8R,10S,22S,23R,24R,26R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/cid-6477477.jpg "2D Structure of [(2S,3S,4R,5R)-2-Methyl-5-(2-methylbutanoyloxy)-6-[[(3R,4S,5R,6R,8R,10S,22S,23R,24R,26R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 2-methylbutanoate")
| 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 | 98.95% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.46% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.46% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.94% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.91% | 100.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 92.19% | 90.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.97% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.85% | 93.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.32% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.83% | 92.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.21% | 99.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.39% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.74% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.44% | 96.47% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.09% | 96.21% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.08% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.71% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.64% | 91.19% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.21% | 90.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.01% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.12% | 97.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.91% | 97.29% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.10% | 83.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.30% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.85% | 96.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.75% | 98.75% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 81.67% | 98.57% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.54% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.24% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.20% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.20% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.15% | 95.89% |
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 tricolor |
| PubChem | 6477477 |
| LOTUS | LTS0084297 |
| wikiData | Q105104560 |