[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

Details

• Internal ID: 716d8b18-0b53-46f7-9aa5-1f1c09537a19
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• InChI: InChI=1S/C59H96O26/c1-23-10-15-59(54(76)85-52-47(74)43(70)40(67)31(82-52)22-78-50-45(72)36(63)25(29(19-60)80-50)18-28-38(65)41(68)44(71)49(75)79-28)17-16-57(6)26(35(59)24(23)2)8-9-33-56(5)13-12-34(55(3,4)32(56)11-14-58(33,57)7)83-53-48(37(64)27(62)21-77-53)84-51-46(73)42(69)39(66)30(20-61)81-51/h8,23-25,27-53,60-75H,9-22H2,1-7H3/t23-,24+,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+,56+,57-,58-,59+/m1/s1
• InChI Key: QDIPHYXDNJBKTG-WZFINDFYSA-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): 424.00 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	98.26%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.55%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.79%	95.93%
CHEMBL2581	P07339	Cathepsin D	94.10%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.42%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.02%	97.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.64%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.36%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.01%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.55%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.27%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.63%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	86.31%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.26%	100.00%
CHEMBL5028	O14672	ADAM10	83.44%	97.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.36%	91.24%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.70%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.72%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.34%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.17%	92.94%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.33%	95.83%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.23%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163105639
• LOTUS: LTS0126362
• wikiData: Q105218836