Gymnemic acid xi

Details

• Internal ID: 38d993f2-bde5-4b22-987b-822739f8b5d1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-8a-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OCC12C(CC(C(C1O)OC(=O)C(=CC)C)(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)OC[C@@]12[C@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)C)[C@@H]1CC([C@H]([C@@H]2O)OC(=O)/C(=C/C)/C)(C)C)C)O
• InChI: InChI=1S/C46H70O14/c1-11-23(3)38(55)57-22-46-26(19-41(5,6)36(35(46)52)60-39(56)24(4)12-2)25-13-14-28-42(7)17-16-30(58-40-33(51)31(49)32(50)34(59-40)37(53)54)43(8,21-47)27(42)15-18-44(28,9)45(25,10)20-29(46)48/h11-13,26-36,40,47-52H,14-22H2,1-10H3,(H,53,54)/b23-11+,24-12+/t26-,27+,28+,29-,30-,31-,32-,33+,34-,35-,36-,40+,42-,43-,44+,45+,46-/m0/s1
• InChI Key: HXMHDLGRRVPZTP-ZIDNNZLZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₀O₁₄
• Molecular Weight: 847.00 g/mol
• Exact Mass: 846.47655690 g/mol
• Topological Polar Surface Area (TPSA): 230.00 Ų
• XlogP: 5.10

Synonyms

• Gymnemic acid xi, (+)-
• UNII-U06F13N5GR
• U06F13N5GR
• Gymnemic acid xi (constituent of gymnema) [DSC]
• 147899-35-2
• beta-D-Glucopyranosiduronic acid, (3beta,4alpha,16beta,21beta,22alpha)-16,22,23-trihydroxy-21,28-bis(((2E)-2-methyl-1-oxo-2-buten-1-yl)oxy)olean-12-en-3-yl
• Gymnemic acid xi (constituent of gymnema)
• Q27290512
• .BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.ALPHA.,16.BETA.,21.BETA.,22.ALPHA.)-16,22,23-TRIHYDROXY-21,28-BIS(((2E)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)OLEAN-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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.72%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.08%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.01%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.86%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.62%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.72%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.38%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.82%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.50%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.51%	89.00%
CHEMBL5028	O14672	ADAM10	85.13%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.09%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.98%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.66%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.04%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.16%	94.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.23%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.16%	99.23%

Plants that contains it

• Gymnema sylvestre
• Rhinacanthus nasutus

Cross-Links

• PubChem: 15674687
• LOTUS: LTS0027701
• wikiData: Q104916480