(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10S,11R,12aS,14aR,14bR)-9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 8b354cb3-cab4-4614-9a4f-e498a19896dd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10S,11R,12aS,14aR,14bR)-9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8O)O)(C)CO)C)C)C)C)C(=O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@]([C@@H]([C@H]8O)O)(C)CO)C)C)C)C)C(=O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C47H76O19/c1-20-27(51)29(53)32(56)39(62-20)65-34-28(52)23(50)17-61-40(34)66-35-31(55)30(54)33(38(59)60)64-41(35)63-26-11-12-44(4)24(45(26,5)19-49)10-13-47(7)25(44)9-8-21-22-16-42(2,18-48)36(57)37(58)43(22,3)14-15-46(21,47)6/h8,20,22-37,39-41,48-58H,9-19H2,1-7H3,(H,59,60)/t20-,22-,23+,24+,25+,26-,27-,28-,29+,30-,31-,32+,33-,34+,35+,36+,37+,39-,40-,41+,42+,43+,44-,45+,46+,47+/m0/s1
• InChI Key: CZWWSNBIQYSMKU-XSNHJNTQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₁₉
• Molecular Weight: 945.10 g/mol
• Exact Mass: 944.49808019 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: 0.60

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
CHEMBL3714130	P46095	G-protein coupled receptor 6	97.21%	97.36%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.15%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.27%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.60%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.42%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.86%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.42%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.16%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.53%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.59%	95.89%
CHEMBL5028	O14672	ADAM10	84.32%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.19%	93.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.53%	92.78%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.05%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.88%	99.17%
CHEMBL2581	P07339	Cathepsin D	82.09%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.57%	96.77%
CHEMBL226	P30542	Adenosine A1 receptor	81.11%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.45%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.17%	97.25%

Plants that contains it

• Astragalus flavescens

Cross-Links

• PubChem: 24770230
• LOTUS: LTS0125376
• wikiData: Q104973244