(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-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-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 17e52820-44e9-4929-bdaa-1ac4cedd312a
• 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,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-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-dihydroxy-5-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1C)C)C(=O)OC8C(C(C(C(O8)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](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](CO7)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
• InChI: InChI=1S/C47H74O18/c1-20-10-15-47(42(59)65-40-35(56)31(52)30(51)24(18-48)61-40)17-16-45(6)22(28(47)21(20)2)8-9-26-44(5)13-12-27(43(3,4)25(44)11-14-46(26,45)7)62-41-37(33(54)32(53)36(63-41)38(57)58)64-39-34(55)29(50)23(49)19-60-39/h8,20-21,23-37,39-41,48-56H,9-19H2,1-7H3,(H,57,58)/t20-,21+,23+,24-,25+,26-,27+,28+,29+,30-,31+,32+,33+,34-,35-,36+,37-,39-,40+,41-,44+,45-,46-,47+/m1/s1
• InChI Key: FQCJADRURROYGR-PSHHLPDCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₄O₁₈
• Molecular Weight: 927.10 g/mol
• Exact Mass: 926.48751551 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: 2.70

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	97.97%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.12%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.94%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.36%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.37%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.59%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.45%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	87.77%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	85.71%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.43%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.26%	100.00%
CHEMBL5028	O14672	ADAM10	84.12%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.36%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.37%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.97%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.21%	94.33%

Plants that contains it

• Cynara cardunculus

Cross-Links

• PubChem: 162963539
• LOTUS: LTS0224156
• wikiData: Q104999527