(3beta,4beta,21beta,22beta)-22-(alpha-L-Arabinopyranosyloxy)-21,23-dihydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-beta-D-galactopyranosyl-(1-->2)-beta-D-glucopyranosiduronic acid

Details

• Internal ID: 5ee26bb6-e136-405d-85c8-ac5f1c405320
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8OC9C(C(C(CO9)O)O)O)O)(C)C)C)C)C)C)C(=O)O)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@H]([C@H]8O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C53H86O23/c1-21-29(57)32(60)37(65)45(70-21)74-39-33(61)31(59)25(18-54)71-46(39)75-40-35(63)34(62)38(43(67)68)73-47(40)72-28-12-13-50(5)26(51(28,6)20-55)11-14-53(8)27(50)10-9-22-23-17-48(2,3)41(66)42(49(23,4)15-16-52(22,53)7)76-44-36(64)30(58)24(56)19-69-44/h9,21,23-42,44-47,54-66H,10-20H2,1-8H3,(H,67,68)/t21-,23-,24-,25+,26+,27+,28-,29-,30-,31-,32+,33-,34-,35-,36+,37+,38-,39+,40+,41-,42+,44-,45-,46-,47+,49+,50-,51+,52+,53+/m0/s1
• InChI Key: CYENWVJHJXHASB-KRFPVIKXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₆O₂₃
• Molecular Weight: 1091.20 g/mol
• Exact Mass: 1090.55598899 g/mol
• Topological Polar Surface Area (TPSA): 374.00 Ų
• XlogP: -0.30

Synonyms

• DTXSID201099161
• (3beta,4beta,21beta,22beta)-22-(alpha-L-Arabinopyranosyloxy)-21,23-dihydroxyolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-beta-D-galactopyranosyl-(1-->2)-beta-D-glucopyranosiduronic acid

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
CHEMBL3714130	P46095	G-protein coupled receptor 6	97.78%	97.36%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.53%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.44%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.55%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.71%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.09%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.53%	93.00%
CHEMBL2581	P07339	Cathepsin D	85.80%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.70%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.21%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.25%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.75%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.30%	100.00%
CHEMBL5028	O14672	ADAM10	83.20%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.19%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	82.82%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.89%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.37%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.48%	99.17%

Plants that contains it

• Pueraria montana var. lobata
• Sophora koreensis

Cross-Links

• PubChem: 10011415
• LOTUS: LTS0150023
• wikiData: Q104972269