(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Details

• Internal ID: 8da52c69-f3a0-4e05-ad9a-52dc5527f0f8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• InChI: InChI=1S/C53H84O25/c1-48(2)13-14-53(47(70)78-45-40(67)41(77-44-39(66)36(63)33(60)25(18-55)74-44)34(61)26(75-45)20-72-42-38(65)35(62)32(59)24(17-54)73-42)22(15-48)21-7-8-27-49(3)11-10-30(76-43-37(64)31(58)23(56)19-71-43)52(6,46(68)69)28(49)9-12-50(27,4)51(21,5)16-29(53)57/h7,22-45,54-67H,8-20H2,1-6H3,(H,68,69)/t22-,23+,24+,25+,26+,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40+,41-,42+,43-,44-,45-,49+,50+,51+,52-,53+/m0/s1
• InChI Key: GAEHQHKGPCGEPQ-BEXUNXHQSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₄O₂₅
• Molecular Weight: 1121.20 g/mol
• Exact Mass: 1120.53016816 g/mol
• Topological Polar Surface Area (TPSA): 411.00 Ų
• XlogP: -1.50

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	98.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.38%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.21%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.35%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.12%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.46%	96.61%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.86%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.20%	95.56%
CHEMBL5028	O14672	ADAM10	85.10%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	84.77%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.33%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.86%	100.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.77%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	83.52%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.98%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.82%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	82.60%	91.19%
CHEMBL1871	P10275	Androgen Receptor	82.58%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.25%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.13%	95.89%

Plants that contains it

• Saponaria officinalis

Cross-Links

• PubChem: 100967639
• LOTUS: LTS0126874
• wikiData: Q105005335