(2S,3S,4S,5R,6S)-2-[(2S,3R,4R,5R,6R)-4-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1R,2S,4S,5R,8S,9S,10S,13R,14S,17R,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 7d130309-8f0d-4805-9fdb-0bbeece8f052
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6S)-2-[(2S,3R,4R,5R,6R)-4-[(2R,3S,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1R,2S,4S,5R,8S,9S,10S,13R,14S,17R,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C53H86O22/c1-23-32(59)41(74-45-39(66)36(63)40(26(19-55)71-45)73-43-37(64)33(60)24(57)20-67-43)42(75-44-38(65)35(62)34(61)25(18-54)70-44)46(69-23)72-31-10-11-48(4)27(49(31,5)21-56)8-12-50(6)28(48)9-13-53-29-16-47(2,3)14-15-52(29,22-68-53)30(58)17-51(50,53)7/h9,13,23-46,54-66H,8,10-12,14-22H2,1-7H3/t23-,24-,25+,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+,36+,37-,38+,39+,40-,41-,42-,43-,44+,45-,46-,48-,49-,50-,51+,52+,53-/m1/s1
• InChI Key: WOKRKTBQOHGPRW-FJSDYUNUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₆O₂₂
• Molecular Weight: 1075.20 g/mol
• Exact Mass: 1074.56107437 g/mol
• Topological Polar Surface Area (TPSA): 346.00 Ų
• XlogP: -1.20

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	97.79%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.80%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.21%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.81%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.86%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.57%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.36%	95.50%
CHEMBL1914	P06276	Butyrylcholinesterase	90.24%	95.00%
CHEMBL325	Q13547	Histone deacetylase 1	89.51%	95.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.31%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.50%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.44%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.06%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.68%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.46%	92.94%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.03%	91.24%
CHEMBL2243	O00519	Anandamide amidohydrolase	84.89%	97.53%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	84.44%	97.86%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	84.28%	92.78%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.87%	92.88%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.39%	94.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.26%	97.47%
CHEMBL1937	Q92769	Histone deacetylase 2	83.20%	94.75%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	83.01%	85.83%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.48%	91.07%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.01%	98.99%
CHEMBL4302	P08183	P-glycoprotein 1	80.97%	92.98%

Plants that contains it

• Buddleja japonica

Cross-Links

• PubChem: 163033960
• LOTUS: LTS0084292
• wikiData: Q105309561