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

Details

• Internal ID: d22df1b6-9ad0-444c-aadb-f7911d6bdb9e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C59H96O26/c1-24-34(62)39(67)44(72)49(78-24)82-30-23-77-52(47(38(30)66)84-50-45(73)41(69)36(64)28(21-61)80-50)83-33-12-13-56(6)31(55(33,4)5)11-14-58(8)32(56)10-9-25-26-19-54(2,3)15-17-59(26,18-16-57(25,58)7)53(75)85-51-46(74)42(70)37(65)29(81-51)22-76-48-43(71)40(68)35(63)27(20-60)79-48/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,26-,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-,56-,57+,58+,59-/m0/s1
• InChI Key: OZUASBWWJLYKOJ-OPMKNSSZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₆O₂₆
• Molecular Weight: 1221.40 g/mol
• Exact Mass: 1220.61898316 g/mol
• Topological Polar Surface Area (TPSA): 413.00 Ų
• XlogP: -0.70

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	98.84%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.11%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.71%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.62%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.09%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.35%	90.17%
CHEMBL2581	P07339	Cathepsin D	91.16%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.46%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.39%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.28%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.13%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.89%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.21%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.01%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	83.99%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.22%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.10%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.85%	86.92%
CHEMBL5028	O14672	ADAM10	82.10%	97.50%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.81%	83.57%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.83%	96.21%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.18%	97.33%

Plants that contains it

• Cussonia arborea

Cross-Links

• PubChem: 44179784
• LOTUS: LTS0202651
• wikiData: Q105204101