soyasaponin Ab
Internal ID | 3abbafd4-81d7-4cd5-9661-fc16d9538d92 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-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]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)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)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)C)(C)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C |
SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](CO[C@H]([C@@H]2O)O[C@@H]3[C@@H](C(C[C@@H]4[C@]3(CC[C@@]5(C4=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H]([C@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)C)(C)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C |
InChI | InChI=1S/C67H104O33/c1-26(71)87-24-35-48(89-27(2)72)52(90-28(3)73)53(91-29(4)74)61(94-35)96-47-32(75)23-88-57(46(47)83)100-55-54(84)62(5,6)20-31-30-12-13-37-64(8)16-15-38(65(9,25-70)36(64)14-17-67(37,11)66(30,10)19-18-63(31,55)7)95-60-51(44(81)43(80)49(97-60)56(85)86)99-59-50(42(79)40(77)34(22-69)93-59)98-58-45(82)41(78)39(76)33(21-68)92-58/h12,31-55,57-61,68-70,75-84H,13-25H2,1-11H3,(H,85,86)/t31-,32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,42-,43-,44-,45+,46+,47-,48+,49-,50+,51+,52-,53+,54-,55+,57-,58-,59-,60+,61-,63+,64-,65+,66+,67+/m0/s1 |
InChI Key | YZNCIXVBVQRGQN-YUTHWCJWSA-N |
Popularity | 9 references in papers |
Molecular Formula | C67H104O33 |
Molecular Weight | 1437.50 g/mol |
Exact Mass | 1436.6459858 g/mol |
Topological Polar Surface Area (TPSA) | 498.00 Ų |
XlogP | -0.70 |
118194-13-1 |
soyosaponin Ab |
DTXSID301317312 |
HY-N3026 |
AKOS030530172 |
SOYASAPONIN ABACETYLSOYASAPONIN A1 |
MS-32169 |
CS-0023029 |
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 | 95.91% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.85% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.86% | 94.45% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.64% | 97.36% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.23% | 97.25% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.48% | 93.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.18% | 92.50% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.92% | 95.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.82% | 95.56% |
CHEMBL2581 | P07339 | Cathepsin D | 86.77% | 98.95% |
CHEMBL5028 | O14672 | ADAM10 | 86.30% | 97.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.94% | 86.33% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.74% | 94.75% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.22% | 94.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.74% | 97.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.38% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.09% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.87% | 100.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.81% | 91.07% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.55% | 94.62% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 81.79% | 95.93% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.61% | 99.17% |
CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.22% | 95.00% |
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.
Glycine max |
PubChem | 102004833 |
LOTUS | LTS0225651 |
wikiData | Q104391406 |