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

Details

• Internal ID: e7888d45-5d82-47b4-9b8a-8dcd340f6a76
• 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-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C54H88O25/c1-49(2)11-13-54(48(71)79-47-40(69)36(65)33(62)28(76-47)20-72-44-38(67)34(63)31(60)25(17-55)73-44)14-12-52(5)22(23(54)15-49)7-8-30-50(3)16-24(59)43(51(4,21-58)29(50)9-10-53(30,52)6)78-46-41(70)37(66)42(27(19-57)75-46)77-45-39(68)35(64)32(61)26(18-56)74-45/h7,23-47,55-70H,8-21H2,1-6H3/t23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40+,41+,42+,43-,44+,45-,46-,47-,50-,51-,52+,53+,54-/m0/s1
• InChI Key: WQVQHGISXNOLIH-PABZMWAISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₈O₂₅
• Molecular Weight: 1137.30 g/mol
• Exact Mass: 1136.56146829 g/mol
• Topological Polar Surface Area (TPSA): 415.00 Ų
• XlogP: -2.40

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	99.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.37%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.15%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.90%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.52%	97.36%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.04%	95.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.36%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.45%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.33%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.15%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.80%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.68%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.93%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.93%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.92%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.31%	96.90%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.18%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.55%	91.07%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.25%	95.00%
CHEMBL2581	P07339	Cathepsin D	80.09%	98.95%

Plants that contains it

• Aster batangensis

Cross-Links

• PubChem: 163063362
• LOTUS: LTS0098082
• wikiData: Q105311016