(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-8-acetyloxy-7,10-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 55bedc8e-e003-40e4-8a5b-8a7439e3800d
• 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,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-8-acetyloxy-7,10-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)C)O)OC(=O)C)CO)(C)C)O
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)C)O)O)O)C)C)C)O)OC(=O)C)CO)(C)C)O
• InChI: InChI=1S/C49H76O18/c1-12-21(2)41(61)67-38-36(57)44(5,6)19-25-24-13-14-27-46(9)17-16-28(45(7,8)26(46)15-18-47(27,10)48(24,11)37(58)39(63-23(4)51)49(25,38)20-50)64-43-35(32(55)31(54)34(65-43)40(59)60)66-42-33(56)30(53)29(52)22(3)62-42/h12-13,22,25-39,42-43,50,52-58H,14-20H2,1-11H3,(H,59,60)/b21-12-/t22-,25+,26+,27-,28+,29-,30+,31+,32+,33+,34+,35-,36+,37+,38+,39-,42-,43-,46+,47-,48+,49-/m1/s1
• InChI Key: DQGDOZDSFKEKHQ-KYQADXOSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₆O₁₈
• Molecular Weight: 953.10 g/mol
• Exact Mass: 952.50316557 g/mol
• Topological Polar Surface Area (TPSA): 289.00 Ų
• XlogP: 3.00

Synonyms

There are no found synonyms.

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	98.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.75%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.06%	97.36%
CHEMBL221	P23219	Cyclooxygenase-1	93.81%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.31%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.44%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.22%	95.89%
CHEMBL2581	P07339	Cathepsin D	90.03%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.43%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.55%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	85.09%	94.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.09%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.84%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.47%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.05%	93.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.06%	94.33%

Plants that contains it

• Eryngium campestre

Cross-Links

• PubChem: 44583932
• LOTUS: LTS0047617
• wikiData: Q104986922