8a-[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[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

Details

• Internal ID: 01043284-81b3-4675-a040-dbe057f33986
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[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)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)CO)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)(C)C)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)CO)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)(C)C)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)O)O)O)O)O)O
• InChI: InChI=1S/C53H84O24/c1-21-30(58)34(62)40(75-43-38(66)35(63)39(22(2)72-43)74-42-36(64)31(59)26(57)19-70-42)45(71-21)77-47(69)52-13-12-48(3,4)16-24(52)23-8-9-28-49(5)17-25(56)41(76-44-37(65)33(61)32(60)27(18-54)73-44)51(7,46(67)68)29(49)10-11-50(28,6)53(23,20-55)15-14-52/h8,21-22,24-45,54-66H,9-20H2,1-7H3,(H,67,68)
• InChI Key: KVWTUWYHUKDWNS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₄O₂₄
• Molecular Weight: 1105.20 g/mol
• Exact Mass: 1104.53525354 g/mol
• Topological Polar Surface Area (TPSA): 391.00 Ų
• XlogP: -1.70

Synonyms

There are no found synonyms.

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	99.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.49%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.02%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.77%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.37%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	88.92%	90.17%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.47%	96.61%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	87.78%	83.57%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.69%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.63%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.27%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.07%	97.25%
CHEMBL5028	O14672	ADAM10	85.46%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.36%	95.17%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.26%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.58%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.78%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.37%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.00%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	81.60%	95.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.05%	91.19%

Plants that contains it

• Polygala amarella
• Polygala japonica
• Polygala ruwenzoriensis
• Polygala tenuifolia

Cross-Links

• PubChem: 75111151
• LOTUS: LTS0161234
• wikiData: Q105146772