beta-D-Glucopyranosiduronic acid, (3beta)-17-carboxy-28-norolean-12-en-3-yl O-beta-D-glucopyranosyl-(1-->4)-O-[beta-D-xylopyranosyl-(1-->2)]-, 3-acetate

Details

• Internal ID: 895d2a2e-fa80-4941-b07f-ee6db40a4b2f
• 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,12aS,14aR,14bR)-8a-carboxy-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]-4-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC(=O)OC1C(C(OC(C1OC2C(C(C(CO2)O)O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O
• SMILES (Isomeric): CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
• InChI: InChI=1S/C49H76O19/c1-22(51)63-36-35(66-41-34(57)32(55)31(54)26(20-50)64-41)37(39(58)59)67-42(38(36)68-40-33(56)30(53)25(52)21-62-40)65-29-12-13-46(6)27(45(29,4)5)11-14-48(8)28(46)10-9-23-24-19-44(2,3)15-17-49(24,43(60)61)18-16-47(23,48)7/h9,24-38,40-42,50,52-57H,10-21H2,1-8H3,(H,58,59)(H,60,61)/t24-,25+,26+,27-,28+,29-,30-,31+,32-,33+,34+,35-,36-,37-,38+,40-,41-,42+,46-,47+,48+,49-/m0/s1
• InChI Key: RMGKGCYVUJKQSS-NWPXBHKHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₆O₁₉
• Molecular Weight: 969.10 g/mol
• Exact Mass: 968.49808019 g/mol
• Topological Polar Surface Area (TPSA): 298.00 Ų
• XlogP: 3.00

Synonyms

• 333333-27-0
• beta-D-Glucopyranosiduronic acid, (3beta)-17-carboxy-28-norolean-12-en-3-yl O-beta-D-glucopyranosyl-(1-->4)-O-[beta-D-xylopyranosyl-(1-->2)]-, 3-acetate

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	97.69%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.05%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.13%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.57%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.03%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.09%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.15%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.83%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.19%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.16%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	85.21%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.98%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.75%	89.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	83.48%	89.44%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.38%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.83%	95.50%
CHEMBL5028	O14672	ADAM10	82.38%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.94%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	80.76%	91.19%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.42%	97.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.31%	94.33%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 10629747
• LOTUS: LTS0240662
• wikiData: Q105240758