Soyasaponin Aa

Details

• Internal ID: 3572daa1-3951-4b1a-a963-23805751d086
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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-dihydroxyoxane-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)OC1C(C(C(C(O1)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)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)C)(C)C)O)O
• InChI: InChI=1S/C64H100O31/c1-25(68)85-33-23-84-56(50(87-27(3)70)46(33)86-26(2)69)91-45-30(71)22-83-54(44(45)79)95-52-51(80)59(4,5)19-29-28-11-12-35-61(7)15-14-36(62(8,24-67)34(61)13-16-64(35,10)63(28,9)18-17-60(29,52)6)90-58-49(42(77)41(76)47(92-58)53(81)82)94-57-48(40(75)38(73)32(21-66)89-57)93-55-43(78)39(74)37(72)31(20-65)88-55/h11,29-52,54-58,65-67,71-80H,12-24H2,1-10H3,(H,81,82)
• InChI Key: KBGJRGWLUHSDLW-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₀O₃₁
• Molecular Weight: 1365.50 g/mol
• Exact Mass: 1364.6248564 g/mol
• Topological Polar Surface Area (TPSA): 472.00 Ų
• XlogP: -0.60

Synonyms

• 117230-33-8
• 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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-dihydroxyoxane-2-carboxylic acid
• Acetylsoyasaponin A4

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	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%

Plants that contains it

• Glycine max

Cross-Links

• PubChem: 14186205
• LOTUS: LTS0208586
• wikiData: Q105138179