D-Glucopyranosiduronic acid, (3beta,16alpha)-28-((3-O-D-glucopyranosyl-2-O-(3-(4-hydroxyphenyl)-1-oxopropyl)-D-xylopyranosyl)oxy)-16-hydroxy-28-oxoolean-12-en-3-yl

Details

• Internal ID: d6e07cc1-863d-49b8-8492-d3ac87b29cd0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 3,4,5-trihydroxy-6-[[8-hydroxy-8a-[5-hydroxy-3-[3-(4-hydroxyphenyl)propanoyloxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
• InChI: InChI=1S/C56H82O21/c1-51(2)20-21-56(50(70)77-49-45(74-36(61)15-10-26-8-11-27(58)12-9-26)43(30(59)25-71-49)75-47-41(66)38(63)37(62)31(24-57)72-47)29(22-51)28-13-14-33-53(5)18-17-35(73-48-42(67)39(64)40(65)44(76-48)46(68)69)52(3,4)32(53)16-19-54(33,6)55(28,7)23-34(56)60/h8-9,11-13,29-35,37-45,47-49,57-60,62-67H,10,14-25H2,1-7H3,(H,68,69)
• InChI Key: GDOFBGFEZUPKAG-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₂O₂₁
• Molecular Weight: 1091.20 g/mol
• Exact Mass: 1090.53485962 g/mol
• Topological Polar Surface Area (TPSA): 338.00 Ų
• XlogP: 4.30

Synonyms

• CHEBI:189973
• DTXSID301099871
• 134361-69-6
• 3,4,5-trihydroxy-6-[[8-hydroxy-8a-[5-hydroxy-3-[3-(4-hydroxyphenyl)propanoyloxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylic acid
• D-Glucopyranosiduronic acid, (3beta,16alpha)-28-[[3-O-D-glucopyranosyl-2-O-[3-(4-hydroxyphenyl)-1-oxopropyl]-D-xylopyranosyl]oxy]-16-hydroxy-28-oxoolean-12-en-3-yl

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	98.67%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.86%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.61%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.04%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.47%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.86%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.65%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.36%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.52%	99.17%
CHEMBL233	P35372	Mu opioid receptor	90.86%	97.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.56%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.94%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.56%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	87.13%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.99%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.52%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.06%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.34%	97.25%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.21%	96.21%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.11%	93.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.91%	89.44%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.87%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.40%	94.00%

Plants that contains it

• Tragopogon porrifolius

Cross-Links

• PubChem: 14827922
• LOTUS: LTS0078992
• wikiData: Q105006849