beta-D-Glucopyranosyl (3beta,4alpha)-3-[(O-alpha-L-arabinopyranosyl-(1-->2)-O-beta-D-glucopyranosyl-(1-->2)-alpha-L-arabinopyranosyl)oxy]-23-hydroxyolean-12-en-28-oate

Details

• Internal ID: f1f0ee8e-dcef-43d5-b160-c75c67c1111b
• 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] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)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(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O
• InChI: InChI=1S/C52H84O22/c1-47(2)13-15-52(46(66)74-43-39(65)36(62)34(60)27(18-53)69-43)16-14-50(5)23(24(52)17-47)7-8-30-48(3)11-10-31(49(4,22-55)29(48)9-12-51(30,50)6)71-44-40(33(59)26(57)21-68-44)73-45-41(37(63)35(61)28(19-54)70-45)72-42-38(64)32(58)25(56)20-67-42/h7,24-45,53-65H,8-22H2,1-6H3/t24-,25-,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,48-,49-,50+,51+,52-/m0/s1
• InChI Key: OKEVWDLMMSVZPI-YBUCFGIWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₄O₂₂
• Molecular Weight: 1061.20 g/mol
• Exact Mass: 1060.54542430 g/mol
• Topological Polar Surface Area (TPSA): 354.00 Ų
• XlogP: -0.20

Synonyms

• 107241-23-6
• beta-D-Glucopyranosyl (3beta,4alpha)-3-[(O-alpha-L-arabinopyranosyl-(1-->2)-O-beta-D-glucopyranosyl-(1-->2)-alpha-L-arabinopyranosyl)oxy]-23-hydroxyolean-12-en-28-oate

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	97.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.55%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.74%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.30%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.41%	95.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.04%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.41%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.06%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.82%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.53%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.24%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.35%	86.92%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.85%	94.33%
CHEMBL2581	P07339	Cathepsin D	82.39%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.27%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	82.06%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.81%	95.89%

Plants that contains it

• Medicago arabica
• Medicago sativa

Cross-Links

• PubChem: 101726449
• LOTUS: LTS0089892
• wikiData: Q105193504