[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

Details

• Internal ID: df1401b5-1ac7-4536-bb73-41c18729844a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-acetyloxy-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC(=O)C)C)C)C2C1C)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
• InChI: InChI=1S/C49H78O18/c1-22-11-16-49(44(60)67-42-38(59)36(57)34(55)28(20-51)64-42)18-17-47(7)25(32(49)23(22)2)9-10-30-46(6)14-13-31(45(4,5)29(46)12-15-48(30,47)8)65-43-40(62-24(3)52)39(26(53)21-61-43)66-41-37(58)35(56)33(54)27(19-50)63-41/h9,22-23,26-43,50-51,53-59H,10-21H2,1-8H3/t22-,23+,26+,27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41+,42+,43+,46+,47-,48-,49+/m1/s1
• InChI Key: RDNMQJHSAHTPQN-UIQLTQHBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₈O₁₈
• Molecular Weight: 955.10 g/mol
• Exact Mass: 954.51881563 g/mol
• Topological Polar Surface Area (TPSA): 281.00 Ų
• XlogP: 3.00

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	98.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.59%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.27%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	89.82%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.22%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.91%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.06%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.42%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	85.51%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.47%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.08%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.75%	97.25%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.63%	91.24%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.61%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.37%	94.33%
CHEMBL5028	O14672	ADAM10	82.41%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.19%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.10%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.61%	95.89%

Plants that contains it

• Ilex paraguariensis

Cross-Links

• PubChem: 162954377
• LOTUS: LTS0234643
• wikiData: Q105234339