Uralsaponin S

Details

• Internal ID: e51d6306-9488-45ed-a418-6a1a6ef5b99b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,10R,11R,12aR,14aR,14bS)-11-carboxy-10-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• InChI: InChI=1S/C48H74O20/c1-19-27(52)29(54)33(58)39(63-19)67-35-30(55)28(53)23(18-49)64-40(35)68-36-32(57)31(56)34(38(59)60)66-41(36)65-26-10-11-45(5)24(43(26,2)3)9-12-48(8)37(45)22(50)15-20-21-16-46(6,42(61)62)25(51)17-44(21,4)13-14-47(20,48)7/h15,19,21,23-37,39-41,49,51-58H,9-14,16-18H2,1-8H3,(H,59,60)(H,61,62)/t19-,21-,23+,24-,25+,26-,27-,28+,29+,30-,31-,32-,33+,34-,35+,36+,37+,39-,40-,41+,44-,45-,46+,47+,48+/m0/s1
• InChI Key: KLASAGYILRZOSA-LKPFLFONSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₄O₂₀
• Molecular Weight: 971.10 g/mol
• Exact Mass: 970.47734475 g/mol
• Topological Polar Surface Area (TPSA): 329.00 Ų
• XlogP: 1.80

Synonyms

• C9HP2S2FTV
• UNII-C9HP2S2FTV
• 1616062-84-0
• beta-D-Glucopyranosiduronic acid, (3beta,20beta,21alpha)-20-carboxy-21-hydroxy-11-oxo-30-norolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-o-beta-D-glucopyranosyl-(1->2)-
• 3beta-O-(alpha-Lrhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucuronopyranosyl)-21alpha-hydroxy-11-oxo-olean-12-en-30-oic acid
• CHEMBL3314499
• .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,20.BETA.,21.ALPHA.)-20-CARBOXY-21-HYDROXY-11-OXO-30-NOROLEAN-12-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-
• 3.BETA.-O-(.ALPHA.-LRHAMNOPYRANOSYL-(1->2)-.BETA.-D-GLUCOPYRANOSYL-(1->2)-.BETA.-D-GLUCURONOPYRANOSYL)-21.ALPHA.-HYDROXY-11-OXO-OLEAN-12-EN-30-OIC ACID

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	97.96%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	96.95%	90.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.72%	97.36%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	95.69%	94.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.98%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.21%	91.49%
CHEMBL2581	P07339	Cathepsin D	91.47%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.96%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.51%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.55%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.48%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.27%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.16%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.43%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.32%	91.24%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.33%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.46%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.68%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.52%	99.23%

Plants that contains it

• Glycyrrhiza uralensis

Cross-Links

• PubChem: 118707636
• LOTUS: LTS0103177
• wikiData: Q105142487