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]-5-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate

Details

• Internal ID: ea60f9c2-a9ee-475e-8dda-83af42e6546a
• 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]-5-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(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)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([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)O
• InChI: InChI=1S/C49H80O18/c1-22-30(53)32(55)36(59)41(62-22)66-38-33(56)31(54)25(20-50)63-42(38)67-39-35(58)34(57)37(40(60)61-9)65-43(39)64-29-13-14-46(5)26(47(29,6)21-51)12-15-49(8)27(46)11-10-23-24-18-44(2,3)19-28(52)45(24,4)16-17-48(23,49)7/h10,22,24-39,41-43,50-59H,11-21H2,1-9H3/t22-,24+,25-,26-,27-,28-,29+,30-,31+,32+,33+,34+,35+,36+,37+,38-,39-,41+,42-,43-,45-,46+,47-,48-,49-/m1/s1
• InChI Key: ZEIAROWTCSYWFT-ABCDWUBMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₈₀O₁₈
• Molecular Weight: 957.10 g/mol
• Exact Mass: 956.53446570 g/mol
• Topological Polar Surface Area (TPSA): 284.00 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	97.49%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.32%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.35%	96.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.68%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.17%	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	85.78%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.74%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.35%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.13%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.09%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.04%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.70%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.98%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.37%	93.00%
CHEMBL3401	O75469	Pregnane X receptor	81.16%	94.73%
CHEMBL221	P23219	Cyclooxygenase-1	80.89%	90.17%
CHEMBL2581	P07339	Cathepsin D	80.75%	98.95%
CHEMBL5028	O14672	ADAM10	80.64%	97.50%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	80.57%	91.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.18%	89.00%

Plants that contains it

• Astragalus sinicus

Cross-Links

• PubChem: 163082748
• LOTUS: LTS0167770
• wikiData: Q105373271