(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4S)-3,4-dihydroxy-4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-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

Details

• Internal ID: 375a999b-499f-4525-81bc-cf2322c8d3c7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4S)-3,4-dihydroxy-4-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-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
• InChI: InChI=1S/C64H102O33/c1-24-34(69)40(75)47(95-52-45(80)41(76)46(25(2)90-52)94-50-42(77)37(72)31(20-86-50)93-55-48(81)64(85,23-88-55)22-87-51-43(78)38(73)35(70)29(18-65)91-51)54(89-24)97-57(84)62-13-12-58(3,4)16-27(62)26-8-9-32-59(5)17-28(68)49(96-53-44(79)39(74)36(71)30(19-66)92-53)61(7,56(82)83)33(59)10-11-60(32,6)63(26,21-67)15-14-62/h8,24-25,27-55,65-81,85H,9-23H2,1-7H3,(H,82,83)/t24-,25+,27+,28+,29-,30-,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,46+,47-,48+,49+,50+,51-,52+,53+,54+,55+,59-,60-,61+,62+,63+,64-/m1/s1
• InChI Key: MEJLHBIJJUJKRK-YLLKZRSISA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₂O₃₃
• Molecular Weight: 1399.50 g/mol
• Exact Mass: 1398.6303357 g/mol
• Topological Polar Surface Area (TPSA): 529.00 Ų
• XlogP: -5.10

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	99.56%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	97.30%	97.36%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.04%	95.17%
CHEMBL221	P23219	Cyclooxygenase-1	94.94%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.10%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.73%	86.33%
CHEMBL4302	P08183	P-glycoprotein 1	91.07%	92.98%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.79%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.33%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.02%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.95%	89.00%
CHEMBL5028	O14672	ADAM10	87.31%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.30%	99.23%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.99%	86.92%
CHEMBL340	P08684	Cytochrome P450 3A4	85.22%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.16%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.14%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.16%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.44%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.78%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.73%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.28%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.55%	96.90%

Plants that contains it

• Polygala japonica

Cross-Links

• PubChem: 101695969
• LOTUS: LTS0158421
• wikiData: Q105162271