(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8,10-trihydroxy-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-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 44ec1524-765a-4ebf-864f-43e546ef1c86
• 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)-7,8,10-trihydroxy-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-[(2S,3R,4R,5R,6S)-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)O)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)O)CO)(C)C)O
• InChI: InChI=1S/C47H74O17/c1-11-20(2)39(59)64-37-36(56)42(4,5)18-23-22-12-13-25-44(8)16-15-26(43(6,7)24(44)14-17-45(25,9)46(22,10)34(54)35(55)47(23,37)19-48)61-41-33(30(52)29(51)32(62-41)38(57)58)63-40-31(53)28(50)27(49)21(3)60-40/h11-12,21,23-37,40-41,48-56H,13-19H2,1-10H3,(H,57,58)/b20-11-/t21-,23-,24-,25+,26-,27-,28+,29-,30-,31+,32-,33+,34-,35+,36-,37-,40-,41+,44-,45+,46-,47-/m0/s1
• InChI Key: XXVNQOOHCDAFKO-TUIRSAIBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₄O₁₇
• Molecular Weight: 911.10 g/mol
• Exact Mass: 910.49260089 g/mol
• Topological Polar Surface Area (TPSA): 283.00 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	98.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.27%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.84%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.10%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.34%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.63%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.60%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.08%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.91%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.11%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.41%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.84%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.65%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.19%	93.00%
CHEMBL4208	P20618	Proteasome component C5	80.76%	90.00%

Plants that contains it

• Eryngium campestre

Cross-Links

• PubChem: 11843846
• LOTUS: LTS0035885
• wikiData: Q105344223