(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aR,9R,11R,14aR,14bS)-11-carboxy-9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 34149f40-f428-472f-b601-ff4026196872
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aR,9R,11R,14aR,14bS)-11-carboxy-9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C=CC6=C7CC(CC(C7(CCC63C)C)O)(C)C(=O)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5C[C@@](C[C@H]([C@@]5(CC[C@]43C)C)O)(C)C(=O)O)C)(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)O)O
• InChI: InChI=1S/C42H62O16/c1-37(2)20-10-13-42(7)21(9-8-18-19-16-38(3,36(53)54)17-22(43)39(19,4)14-15-41(18,42)6)40(20,5)12-11-23(37)55-35-31(27(47)26(46)30(57-35)33(51)52)58-34-28(48)24(44)25(45)29(56-34)32(49)50/h8-9,20-31,34-35,43-48H,10-17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t20-,21+,22+,23-,24-,25-,26-,27-,28+,29-,30-,31+,34-,35+,38+,39+,40-,41+,42+/m0/s1
• InChI Key: NSUBEYVJVCEWHW-AYYCBVDVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₂O₁₆
• Molecular Weight: 822.90 g/mol
• Exact Mass: 822.40378589 g/mol
• Topological Polar Surface Area (TPSA): 270.00 Ų
• XlogP: 3.10

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	96.45%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.40%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.69%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.17%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.53%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.74%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.34%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.06%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.14%	94.45%
CHEMBL2581	P07339	Cathepsin D	82.90%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.34%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.23%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.19%	91.49%
CHEMBL5028	O14672	ADAM10	80.51%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.28%	91.07%

Plants that contains it

• Glycyrrhiza yunnanensis

Cross-Links

• PubChem: 101664547
• LOTUS: LTS0185571
• wikiData: Q105185246