methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,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]-3,4-dihydroxy-5-[(2R,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxyoxane-2-carboxylate

Details

• Internal ID: b20786e8-39bc-4d08-9502-cfbcddcab39c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,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]-3,4-dihydroxy-5-[(2R,3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxyoxane-2-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)C)C(=O)OC)O)O)CO)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](O[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]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O
• InChI: InChI=1S/C48H78O17/c1-22-30(52)32(54)35(57)40(60-22)64-37-31(53)25(20-49)61-41(37)65-38-34(56)33(55)36(39(58)59-9)63-42(38)62-29-13-14-45(5)26(46(29,6)21-50)12-15-48(8)27(45)11-10-23-24-18-43(2,3)19-28(51)44(24,4)16-17-47(23,48)7/h10,22,24-38,40-42,49-57H,11-21H2,1-9H3/t22-,24+,25-,26-,27-,28-,29+,30-,31-,32+,33+,34+,35+,36+,37+,38-,40-,41-,42-,44-,45+,46-,47-,48-/m1/s1
• InChI Key: ADXLWRWWNRHRGL-SASAWYQRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₇
• Molecular Weight: 927.10 g/mol
• Exact Mass: 926.52390102 g/mol
• Topological Polar Surface Area (TPSA): 264.00 Ų
• XlogP: 3.30

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	97.44%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.99%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.26%	96.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.68%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.79%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.59%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.03%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.98%	91.07%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.75%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.74%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.42%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.09%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.55%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.33%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.85%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.35%	93.00%
CHEMBL3401	O75469	Pregnane X receptor	81.16%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.08%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.06%	99.17%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	80.66%	91.65%
CHEMBL5028	O14672	ADAM10	80.64%	97.50%
CHEMBL2581	P07339	Cathepsin D	80.22%	98.95%

Plants that contains it

• Astragalus sinicus

Cross-Links

• PubChem: 162986173
• LOTUS: LTS0134124
• wikiData: Q104909869