Aesculioside IIj
| Internal ID | 7ef46e83-30cc-4e42-9176-6f8ce9a0291d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H84O22/c1-11-23(2)45(68)76-42-43(69-24(3)58)54(22-57)26(18-49(42,4)5)25-12-13-30-51(8)16-15-32(50(6,7)29(51)14-17-52(30,9)53(25,10)19-31(54)59)72-48-41(75-47-37(64)35(62)33(60)27(20-55)70-47)39(38(65)40(74-48)44(66)67)73-46-36(63)34(61)28(21-56)71-46/h11-12,26-43,46-48,55-57,59-65H,13-22H2,1-10H3,(H,66,67)/b23-11+/t26-,27+,28-,29-,30+,31+,32-,33-,34-,35-,36+,37+,38-,39-,40-,41+,42-,43-,46-,47-,48+,51-,52+,53+,54-/m0/s1 |
| InChI Key | AYMDXDUYKXXDGX-HLVGPNDKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C54H84O22 |
| Molecular Weight | 1085.20 g/mol |
| Exact Mass | 1084.54542430 g/mol |
| Topological Polar Surface Area (TPSA) | 348.00 Ų |
| XlogP | 3.10 |
| CHEMBL1095339 |
| BDBM50317513 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.59% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.83% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.97% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.21% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.78% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.65% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.37% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.12% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.98% | 93.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.09% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.95% | 95.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.81% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.41% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.11% | 93.56% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.76% | 91.65% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.70% | 89.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.34% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.17% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.90% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.83% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.71% | 91.24% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.42% | 96.21% |
| CHEMBL5028 | O14672 | ADAM10 | 80.14% | 97.50% |
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.
| Aesculus pavia |
| PubChem | 46888311 |
| LOTUS | LTS0047079 |
| wikiData | Q104921208 |