(2R,3R,4R,5S,6S)-6-[[(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 357b4810-150f-4ed1-aa83-25dede857b79
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3R,4R,5S,6S)-6-[[(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[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]2[C@H]1C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C42H66O15/c1-19-9-14-42(37(53)57-35-31(49)28(46)27(45)22(17-43)54-35)16-15-40(5)21(26(42)20(19)2)7-8-24-38(3)12-11-25(39(4,18-44)23(38)10-13-41(24,40)6)55-36-32(50)29(47)30(48)33(56-36)34(51)52/h7,19-20,22-33,35-36,43-50H,8-18H2,1-6H3,(H,51,52)/t19-,20+,22-,23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,33-,35+,36+,38+,39+,40-,41-,42+/m1/s1
• InChI Key: UHQNVKKALWJDQL-ZIJXJSMDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₆O₁₅
• Molecular Weight: 811.00 g/mol
• Exact Mass: 810.44017139 g/mol
• Topological Polar Surface Area (TPSA): 253.00 Ų
• XlogP: 3.00

Synonyms

• CHEBI:192159
• (2R,3R,4R,5S,6S)-6-[[(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.21%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.92%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.12%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.05%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.87%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.19%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.75%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.46%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.91%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.25%	94.45%
CHEMBL5028	O14672	ADAM10	82.88%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.63%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.02%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.65%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.03%	100.00%

Plants that contains it

• Cynara cardunculus

Cross-Links

• PubChem: 44566329
• LOTUS: LTS0198184
• wikiData: Q105273050