butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

Details

• Internal ID: e11078dc-c8ab-4e04-b242-6ceef38a90af
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
• InChI: InChI=1S/C58H94O24/c1-9-10-21-74-47(72)45-43(71)44(79-48-40(68)37(65)34(62)28(23-59)75-48)46(81-49-41(69)38(66)35(63)29(24-60)76-49)51(80-45)78-33-14-15-55(6)31(54(33,4)5)13-16-57(8)32(55)12-11-26-27-22-53(2,3)17-19-58(27,20-18-56(26,57)7)52(73)82-50-42(70)39(67)36(64)30(25-61)77-50/h11,27-46,48-51,59-71H,9-10,12-25H2,1-8H3/t27-,28-,29+,30+,31-,32+,33-,34+,35+,36+,37+,38-,39-,40-,41+,42+,43-,44-,45-,46+,48+,49-,50?,51+,55-,56+,57+,58-/m0/s1
• InChI Key: MSZGEPBXRLRWRI-JAJGRKJXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₄O₂₄
• Molecular Weight: 1175.40 g/mol
• Exact Mass: 1174.61350386 g/mol
• Topological Polar Surface Area (TPSA): 380.00 Ų
• XlogP: 2.70

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	97.46%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.88%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.94%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.83%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.77%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.17%	95.17%
CHEMBL5255	O00206	Toll-like receptor 4	89.24%	92.50%
CHEMBL4302	P08183	P-glycoprotein 1	88.21%	92.98%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.09%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	87.27%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.97%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.00%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.73%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.63%	96.21%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.41%	91.81%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.26%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.90%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.22%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.11%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.90%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.64%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.42%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.91%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.56%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162849299
• LOTUS: LTS0054273
• wikiData: Q105171535