28-[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-L-arabinopyranosyl] (2beta,3beta,4alpha)-3-(beta-D-glucopyranosyloxy)-2-hydroxyolean-12-ene-23,28-dioate

Details

• Internal ID: c1f4be60-6608-4cb4-9401-dce8681e4e41
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)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](CO[C@@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O)O
• InChI: InChI=1S/C47H74O19/c1-20-28(51)31(54)33(56)37(62-20)64-35-29(52)24(50)19-61-39(35)66-41(60)47-14-12-42(2,3)16-22(47)21-8-9-26-43(4)17-23(49)36(65-38-34(57)32(55)30(53)25(18-48)63-38)46(7,40(58)59)27(43)10-11-45(26,6)44(21,5)13-15-47/h8,20,22-39,48-57H,9-19H2,1-7H3,(H,58,59)/t20-,22-,23-,24-,25+,26+,27+,28-,29-,30+,31+,32-,33+,34+,35+,36-,37-,38-,39+,43+,44+,45+,46-,47-/m0/s1
• InChI Key: HLNPLLKKVMGOKC-KDYQPBAUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₄O₁₉
• Molecular Weight: 943.10 g/mol
• Exact Mass: 942.48243013 g/mol
• Topological Polar Surface Area (TPSA): 312.00 Ų
• XlogP: 0.80

Synonyms

• 125448-43-3
• 28-[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-L-arabinopyranosyl] (2beta,3beta,4alpha)-3-(beta-D-glucopyranosyloxy)-2-hydroxyolean-12-ene-23,28-dioate

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	99.35%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	97.33%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.42%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.22%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.99%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.89%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.57%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.48%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.33%	96.77%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.25%	96.61%
CHEMBL2581	P07339	Cathepsin D	85.25%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.92%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.10%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.78%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.33%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.03%	100.00%
CHEMBL5028	O14672	ADAM10	81.78%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.97%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.70%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.29%	90.17%

Plants that contains it

• Medicago sativa

Cross-Links

• PubChem: 101835360
• LOTUS: LTS0218089
• wikiData: Q105030229