[(2S,3R,4S,5R,6R)-5-acetyloxy-3-[(2S,3R,4S,5S,6S)-4-acetyloxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 5242b091-bdbe-4935-9d76-cbf77535cd12
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5R,6R)-5-acetyloxy-3-[(2S,3R,4S,5S,6S)-4-acetyloxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C63H100O28/c1-24-37(70)39(72)41(74)53(81-24)88-48-33(68)22-80-52(44(48)77)87-47-27(4)83-55(45(78)49(47)86-29(6)66)89-50-43(76)46(85-28(5)65)26(3)84-56(50)91-57(79)63-18-17-58(7,8)19-31(63)30-13-14-35-59(9)20-32(67)51(90-54-42(75)40(73)38(71)25(2)82-54)60(10,23-64)34(59)15-16-61(35,11)62(30,12)21-36(63)69/h13,24-27,31-56,64,67-78H,14-23H2,1-12H3/t24-,25-,26+,27-,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-,56-,59-,60-,61+,62+,63+/m0/s1
• InChI Key: XASUVSONOJGSDL-CRUXQTRPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₁₀₀O₂₈
• Molecular Weight: 1305.40 g/mol
• Exact Mass: 1304.64011253 g/mol
• Topological Polar Surface Area (TPSA): 425.00 Ų
• XlogP: -0.30

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	98.77%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	97.19%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.69%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.48%	97.25%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.77%	95.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.90%	96.77%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	90.77%	87.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.60%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.98%	94.45%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	89.03%	91.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.89%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.22%	94.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.92%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.54%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.17%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.07%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.66%	91.07%
CHEMBL5028	O14672	ADAM10	83.50%	97.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.24%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.90%	95.89%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.88%	92.78%
CHEMBL1937	Q92769	Histone deacetylase 2	82.21%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.09%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.00%	94.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.58%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.35%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.20%	95.50%

Plants that contains it

• Bellis perennis

Cross-Links

• PubChem: 46193427
• LOTUS: LTS0033394
• wikiData: Q105324114