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

Details

• Internal ID: 64f27333-acb1-4ffe-810b-25cd9e1dad43
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aS,6aR,6bS,8aR,9R,12aR,14aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(O7)CO)O)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@]([C@H]1CC[C@@]3([C@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)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](O7)CO)O)O
• InChI: InChI=1S/C41H66O13/c1-36(2)16-21-20-8-9-24-38(4)12-11-26(39(5,19-43)23(38)10-13-41(24,7)40(20,6)15-14-37(21,3)25(44)17-36)52-35-32(29(47)28(46)31(53-35)33(49)50)54-34-30(48)27(45)22(18-42)51-34/h8,21-32,34-35,42-48H,9-19H2,1-7H3,(H,49,50)/t21-,22-,23+,24+,25-,26+,27-,28+,29+,30+,31+,32-,34-,35-,37-,38+,39-,40-,41-/m1/s1
• InChI Key: DQEFKNQXUJVIAB-CRISDJGBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₆O₁₃
• Molecular Weight: 767.00 g/mol
• Exact Mass: 766.45034216 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 4.10

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	94.29%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.54%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.05%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.20%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.58%	93.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.67%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.99%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.67%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.19%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.01%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.33%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.22%	99.17%
CHEMBL5028	O14672	ADAM10	81.99%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.87%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.81%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.39%	95.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.50%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.39%	89.00%
CHEMBL2581	P07339	Cathepsin D	80.34%	98.95%

Plants that contains it

• Astragalus sinicus

Cross-Links

• PubChem: 163027411
• LOTUS: LTS0261561
• wikiData: Q104986895