[(2R,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13S,15R,17S,29R,30S,31S,33S)-4,5,11,12,13-pentahydroxy-6-(hydroxymethyl)-31-methyl-33-[(2R)-2-methylbutanoyl]oxy-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]methyl]oxan-3-yl] (2S)-2-methylbutanoate
| Internal ID | bc4aff46-b6f2-45cf-bb78-31d9db8c3035 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [(2R,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13S,15R,17S,29R,30S,31S,33S)-4,5,11,12,13-pentahydroxy-6-(hydroxymethyl)-31-methyl-33-[(2R)-2-methylbutanoyl]oxy-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]methyl]oxan-3-yl] (2S)-2-methylbutanoate |
| SMILES (Canonical) | CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)CC)OC3C(C(C(OC3OC4C(C(C(OC4O1)O)O)O)CO)O)O)C)CC5C(C(C(C(O5)C)OC(=O)C(C)CC)O)O |
| SMILES (Isomeric) | CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@H]([C@@H](O[C@H]([C@H]2OC(=O)[C@H](C)CC)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O1)O)O)O)CO)O)O)C)C[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)OC(=O)[C@@H](C)CC)O)O |
| InChI | InChI=1S/C50H86O21/c1-8-11-17-20-29-21-18-15-13-12-14-16-19-22-33(52)66-41-30(23-31-34(53)36(55)40(28(7)62-31)67-45(59)25(4)9-2)27(6)63-50(44(41)68-46(60)26(5)10-3)70-42-37(56)35(54)32(24-51)65-49(42)69-43-38(57)39(58)47(61)71-48(43)64-29/h25-32,34-44,47-51,53-58,61H,8-24H2,1-7H3/t25-,26+,27-,28+,29-,30-,31-,32+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44-,47-,48+,49-,50-/m0/s1 |
| InChI Key | NBXYWBQOSAPVTP-VCXSZQSASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H86O21 |
| Molecular Weight | 1023.20 g/mol |
| Exact Mass | 1022.56615975 g/mol |
| Topological Polar Surface Area (TPSA) | 305.00 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13S,15R,17S,29R,30S,31S,33S)-4,5,11,12,13-pentahydroxy-6-(hydroxymethyl)-31-methyl-33-[(2R)-2-methylbutanoyl]oxy-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]methyl]oxan-3-yl] (2S)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/26237640-8648-11ee-bb85-cb2e01e608fa.jpg "2D Structure of [(2R,3S,4S,5S,6S)-4,5-dihydroxy-2-methyl-6-[[(1S,3R,4S,5S,6R,8S,10R,11S,12S,13S,15R,17S,29R,30S,31S,33S)-4,5,11,12,13-pentahydroxy-6-(hydroxymethyl)-31-methyl-33-[(2R)-2-methylbutanoyl]oxy-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-30-yl]methyl]oxan-3-yl] (2S)-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 | 99.24% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 97.10% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.95% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.80% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.74% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.39% | 93.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.90% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.90% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 91.10% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.05% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.93% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.68% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.58% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.48% | 96.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.00% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.89% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.16% | 98.03% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.15% | 100.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.58% | 95.64% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.48% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.26% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.64% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.08% | 96.77% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.91% | 98.75% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.44% | 82.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.28% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.23% | 96.21% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.75% | 96.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 82.68% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.41% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.88% | 93.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.11% | 94.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.96% | 99.18% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.77% | 97.29% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.37% | 92.88% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.06% | 97.06% |
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 stans |
| PubChem | 163105158 |
| LOTUS | LTS0079802 |
| wikiData | Q105177068 |