Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester

Details

• Internal ID: bebc32ed-39fa-4589-8857-e75dd27dbf19
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[4-carboxy-8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-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)C(=O)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)O)O
• SMILES (Isomeric): 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)C(=O)O)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)O)O
• InChI: InChI=1S/C52H80O24/c1-20-36(72-41-33(61)28(56)24(54)18-69-41)32(60)35(63)42(71-20)74-38-29(57)25(55)19-70-44(38)76-46(68)52-14-12-47(2,3)16-22(52)21-8-9-26-48(4)17-23(53)39(75-43-34(62)30(58)31(59)37(73-43)40(64)65)51(7,45(66)67)27(48)10-11-50(26,6)49(21,5)13-15-52/h8,20,22-39,41-44,53-63H,9-19H2,1-7H3,(H,64,65)(H,66,67)
• InChI Key: RPWKGRUCXRZSSG-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₀O₂₄
• Molecular Weight: 1089.20 g/mol
• Exact Mass: 1088.50395341 g/mol
• Topological Polar Surface Area (TPSA): 388.00 Ų
• XlogP: -0.50

Synonyms

• Medicagenic acid 3-O-b-D-glucuronide 28-O-[b-D-xylosyl-(1->4)-a-L-rhamnosyl-(1->2)-a-L-arabinosyl] ester

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	99.08%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.21%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.09%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.41%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.87%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.23%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.86%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	87.92%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.77%	93.00%
CHEMBL4302	P08183	P-glycoprotein 1	86.31%	92.98%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.05%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.40%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.09%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.59%	99.23%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.55%	95.17%
CHEMBL5028	O14672	ADAM10	82.16%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.88%	91.07%
CHEMBL2581	P07339	Cathepsin D	80.66%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	80.38%	90.17%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.12%	87.67%

Plants that contains it

• Medicago arborea
• Medicago truncatula

Cross-Links

• PubChem: 14779968
• LOTUS: LTS0145837
• wikiData: Q105243087