Soyasaponin Af

Details

• Internal ID: 29e0d7ed-7e30-4557-b932-7b66ba2684f3
• 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]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-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)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)C)C)C)(C)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C61H94O28/c1-25(64)78-23-33-44(80-26(2)65)47(81-27(3)66)48(82-28(4)67)55(84-33)86-43-31(68)22-79-52(42(43)74)89-50-49(75)56(5,6)20-30-29-12-13-35-58(8)16-15-36(59(9,24-63)34(58)14-17-61(35,11)60(29,10)19-18-57(30,50)7)85-54-46(40(72)39(71)45(87-54)51(76)77)88-53-41(73)38(70)37(69)32(21-62)83-53/h12,30-50,52-55,62-63,68-75H,13-24H2,1-11H3,(H,76,77)/t30-,31-,32+,33+,34+,35+,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,47-,48+,49-,50+,52-,53-,54+,55-,57+,58-,59+,60+,61+/m0/s1
• InChI Key: DOSMRIGRPILHCA-DENCXTLESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₉₄O₂₈
• Molecular Weight: 1275.40 g/mol
• Exact Mass: 1274.59316234 g/mol
• Topological Polar Surface Area (TPSA): 419.00 Ų
• XlogP: 0.90

Synonyms

• beta-D-Glucopyranosiduronic acid, (3beta,4beta,21beta,22beta)-21,23-dihydroxy-22-[[3-O-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-alpha-L-arabinopyranosyl]oxy]olean-12-en-3-yl 2-O-beta-D-galactopyranosyl-
• 117230-32-7
• DTXSID801317200

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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%

Plants that contains it

• Glycine max

Cross-Links

• PubChem: 101603692
• LOTUS: LTS0250479
• wikiData: Q104986168