beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 2-O-alpha-L-arabinopyranosyl-

Details

• Internal ID: 8bf85662-ee1a-4a0a-a512-533b2dc434d9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(CO7)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)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)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O
• InChI: InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-34(56)30(52)29(51)24(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-36(32(54)31(53)35(63-40)37(57)58)64-38-33(55)28(50)23(49)20-60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23-,24+,25-,26+,27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,38-,39-,40+,44-,45+,46+,47-/m0/s1
• InChI Key: YTPBUIWNJRGZFW-WVOFOFDDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₄O₁₈
• Molecular Weight: 927.10 g/mol
• Exact Mass: 926.48751551 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: 2.80

Synonyms

• 114006-82-5
• beta-D-Glucopyranosiduronic acid, (3beta)-28-(beta-D-glucopyranosyloxy)-28-oxoolean-12-en-3-yl 2-O-alpha-L-arabinopyranosyl-
• DTXSID001317149

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	98.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.83%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.51%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.34%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.34%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.43%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.67%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.22%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.87%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.37%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.00%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.54%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.54%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.09%	99.17%
CHEMBL5028	O14672	ADAM10	81.59%	97.50%

Plants that contains it

• Cynara cardunculus
• Heptapleurum arboricola

Cross-Links

• PubChem: 101027462
• LOTUS: LTS0179388
• wikiData: Q104398852