Acetylsoyasaponin A5
Internal ID | e34418be-3e5b-4d14-bf96-8b8e76531ea6 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | 6-[[9-[3,5-dihydroxy-4-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)OC2C(COC(C2O)OC3C(C(CC4C3(CCC5(C4=CCC6C5(CCC7C6(CCC(C7(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C)(C)C)O)O |
SMILES (Isomeric) | CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)OC2C(COC(C2O)OC3C(C(CC4C3(CCC5(C4=CCC6C5(CCC7C6(CCC(C7(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C)(C)C)O)O |
InChI | InChI=1S/C58H90O26/c1-24(61)76-31-22-75-51(45(78-26(3)63)42(31)77-25(2)62)81-41-29(64)21-74-49(40(41)70)84-47-46(71)53(4,5)19-28-27-11-12-33-55(7)15-14-34(56(8,23-60)32(55)13-16-58(33,10)57(27,9)18-17-54(28,47)6)80-52-44(38(68)37(67)43(82-52)48(72)73)83-50-39(69)36(66)35(65)30(20-59)79-50/h11,28-47,49-52,59-60,64-71H,12-23H2,1-10H3,(H,72,73) |
InChI Key | ONYGLIKHHLDSEF-UHFFFAOYSA-N |
Popularity | 4 references in papers |
Molecular Formula | C58H90O26 |
Molecular Weight | 1203.30 g/mol |
Exact Mass | 1202.57203297 g/mol |
Topological Polar Surface Area (TPSA) | 392.00 Ų |
XlogP | 1.00 |
6-[[9-[3,5-dihydroxy-4-(3,4,5-triacetyloxyoxan-2-yl)oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
117230-34-9 |
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 | 96.75% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.05% | 97.36% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.64% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.09% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.98% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 90.01% | 98.95% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.92% | 93.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.55% | 94.75% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.88% | 91.07% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.36% | 90.17% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.86% | 95.89% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.43% | 94.33% |
CHEMBL5028 | O14672 | ADAM10 | 84.75% | 97.50% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.68% | 95.50% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.29% | 94.08% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.09% | 92.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.76% | 86.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.81% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.71% | 89.00% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.57% | 95.17% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.89% | 99.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.64% | 97.09% |
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.
Glycine max |
PubChem | 14186217 |
LOTUS | LTS0078232 |
wikiData | Q105195222 |