Elatoside G

Details

• Internal ID: 0760e061-95d7-4c50-95d8-c8cc9759689e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[8a-carboxy-8-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C(=O)O)C
• SMILES (Isomeric): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C(=O)O)C
• InChI: InChI=1S/C36H56O11/c1-31(2)13-14-36(30(44)45)19(15-31)18-7-8-21-32(3)11-10-23(46-29-26(41)24(39)25(40)27(47-29)28(42)43)33(4,17-37)20(32)9-12-34(21,5)35(18,6)16-22(36)38/h7,19-27,29,37-41H,8-17H2,1-6H3,(H,42,43)(H,44,45)
• InChI Key: UQWJOPVYLXZYCS-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₆O₁₁
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.38226260 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 4.30

Synonyms

• 171828-77-6
• CHEBI:190331
• DTXSID801121081
• (3beta,4alpha,16alpha)-17-Carboxy-16,23-dihydroxy-28-norolean-12-en-3-yl beta-D-glucopyranosiduronic acid
• 6-[[8a-carboxy-8-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-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

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.41%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.40%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.51%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.27%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.11%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.41%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.11%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.91%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.01%	100.00%
CHEMBL5028	O14672	ADAM10	83.72%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.05%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.95%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.87%	92.62%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.29%	97.36%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.86%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.59%	94.33%

Plants that contains it

• Aralia elata

Cross-Links

• PubChem: 85149756
• LOTUS: LTS0024302
• wikiData: Q105277559