Acetylsoyasaponin A3

Details

• Internal ID: 0d0b04fc-7d07-456f-bd00-40b71c06163a
• 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-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-(3,4,5-trihydroxyoxan-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(CO9)O)O)O)C)C)C)C)(C)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): 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(CO9)O)O)O)C)C)C)C)(C)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C60H92O27/c1-25(62)76-23-33-43(79-26(2)63)46(80-27(3)64)47(81-28(4)65)54(82-33)84-42-32(67)22-78-52(41(42)72)87-49-48(73)55(5,6)20-30-29-12-13-35-57(8)16-15-36(58(9,24-61)34(57)14-17-60(35,11)59(29,10)19-18-56(30,49)7)83-53-45(39(70)38(69)44(85-53)50(74)75)86-51-40(71)37(68)31(66)21-77-51/h12,30-49,51-54,61,66-73H,13-24H2,1-11H3,(H,74,75)
• InChI Key: UDWZSXHXZXHZJR-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₀H₉₂O₂₇
• Molecular Weight: 1245.40 g/mol
• Exact Mass: 1244.58259765 g/mol
• Topological Polar Surface Area (TPSA): 398.00 Ų
• XlogP: 1.00

Synonyms

There are no found synonyms.

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	95.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.57%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.89%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.72%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.83%	97.36%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.22%	93.00%
CHEMBL5255	O00206	Toll-like receptor 4	88.20%	92.50%
CHEMBL1937	Q92769	Histone deacetylase 2	87.09%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.82%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.62%	98.95%
CHEMBL5028	O14672	ADAM10	86.30%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.24%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.59%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.21%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.67%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.54%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.48%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.33%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.21%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.06%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.79%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	80.79%	91.19%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.70%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.58%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	80.42%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.41%	97.09%

Plants that contains it

• Glycine max

Cross-Links

• PubChem: 14186194
• LOTUS: LTS0207077
• wikiData: Q105270568