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QS-21-Api

CAT: 0804-HY-101092-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-101092-01Size:1 mg
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Description
QS-21-Api, an immunostimulatory saponin, could be used as a potent vaccine adjuvant. QS-21-Api stimulates Th2 humoral and Th1 cell-mediated immune responses through action on antigen presenting cells (APCs) and T cells. QS-21-Api can activate the NLRP3 inflammasome with subsequent release of caspase-1 dependent cytokines, IL-1β and IL-18[1][2][3].
CAS Number
141256-04-4
Product Name Alternative
Stimulon
UNSPSC
12352005
Hazard Statement
H302
Target
NOD-like Receptor (NLR)
Type
Natural Products
Related Pathways
Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology; Cancer
Assay Protocol
https://www.medchemexpress.com/qs-21.html
Purity
99.73
Solubility
DMSO : 100 mg/mL (ultrasonic)|H2O : 50 mg/mL (ultrasonic)
Smiles
O=C([C@]1(CCC(C)(C)C2)[C@]2([H])C3=CC[C@@]4([H])[C@@](C)(CC[C@]5([H])[C@@]4(CC[C@H](O[C@@](O[C@H](C(O)=O)[C@@H](O)[C@@H]6O[C@@](OC[C@@H](O)[C@@H]7O)([H])[C@@H]7O)([H])[C@@H]6O[C@]([C@@H]([C@@H](O)[C@H]8O)O)([H])O[C@@H]8CO)[C@@]5(C)C=O)C)[C@]3(C)C[C@H]1O)O[C@H](O[C@H](C)[C@H](OC(C[C@@H](O)C[C@]([C@@H](C)CC)([H])OC(C[C@@H](O)C[C@]([C@@H](C)CC)([H])O[C@@H]9O[C@@H](CO)[C@H](O)[C@H]9O)=O)=O)[C@@H]%10O)[C@@H]%10O[C@@](O[C@@H](C)[C@H](O[C@@](OC[C@@H](O)[C@@H]%11O[C@@](OC[C@]%12(O)CO)([H])[C@@H]%12O)([H])[C@@H]%11O)[C@H]%13O)([H])[C@@H]%13O
Molecular Formula
C92H148O46
Molecular Weight
1990.13
Precautions
H302
References & Citations
[1]Fernández-Tejada A, et al. Development of Improved Vaccine Adjuvants Based on the Saponin Natural Product QS-21 through Chemical Synthesis. Acc Chem Res. 2016;49 (9) :1741-1756.|[2]Marty-Roix R, et al. Identification of QS-21 as an Inflammasome-activating Molecular Component of Saponin Adjuvants. J Biol Chem. 2016;291 (3) :1123-1136|[3]Lacaille-Dubois MA. Updated insights into the mechanism of action and clinical profile of the immunoadjuvant QS-21: A review. Phytomedicine. 2019;60:152905.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Natural Products
Clinical Information
Phase 3
Isoform
NLRP3

Chemical Information

qs-21-apiose isomer

QS-21 is an investigational adjuvant, which is a substance added to vaccines and other immunotherapies that is designed to enhance the body’s immune response to the antigen contained within the treatment. It is the leading member of the Stimulon family of adjuvants. As a vaccine additive, it is currently being evaluated in clinical trials in a variety of disease areas by Antigenics.

CAS Number141256-04-4
PubChem CID73652135
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(3S,5S,6S)-5-[(3S,5S,6S)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyloctanoyl]oxy-3-hydroxy-6-methyloctanoyl]oxy-4-hydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
Molecular FormulaC92H148O46
Molecular Weight1990.1
XLogP-2.4
Topological Polar Surface Area717
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count46
Rotatable Bond Count38
Heavy Atom Count138
Formal Charge0
Complexity4100
SMILES
CC[C@H](C)[C@H](C[C@@H](CC(=O)O[C@@H](C[C@@H](CC(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)OC(=O)[C@]56CCC(C[C@H]5C7=CC[C@@H]8[C@]9(CC[C@@H]([C@@]([C@@H]9CC[C@]8([C@@]7(C[C@H]6O)C)C)(C)C=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)(C)C)C)O)[C@@H](C)CC)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O
InChI
InChI=1S/C92H148O46/c1-13-36(3)46(126-54(102)25-41(98)24-47(37(4)14-2)127-80-62(110)58(106)49(30-94)128-80)23-40(97)26-55(103)131-69-39(6)125-82(73(65(69)113)136-79-64(112)60(108)68(38(5)124-79)132-78-67(115)70(45(100)32-122-78)133-84-75(116)91(120,34-96)35-123-84)138-85(119)92-22-21-86(7,8)27-43(92)42-15-16-51-87(9)19-18-53(88(10,33-95)50(87)17-20-89(51,11)90(42,12)28-52(92)101)130-83-74(137-81-63(111)59(107)57(105)48(29-93)129-81)71(66(114)72(135-83)76(117)118)134-77-61(109)56(104)44(99)31-121-77/h15,33,36-41,43-53,56-75,77-84,93-94,96-101,104-116,120H,13-14,16-32,34-35H2,1-12H3,(H,117,118)/t36-,37-,38-,39+,40-,41-,43-,44+,45+,46-,47-,48+,49-,50+,51+,52+,53-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65-,66-,67+,68-,69-,70-,71-,72-,73+,74+,75-,77-,78-,79-,80+,81-,82-,83+,84-,87-,88-,89+,90+,91+,92+/m0/s1
InChIKey
DRHZYJAUECRAJM-DWSYSWFDSA-N
Chemical Structure
2D Structure
2D structure of qs-21-apiose isomer
CAS: 141256-04-4
CID: 73652135
Formula: C92H148O46
MW: 1990.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1990.1
XLogP3-2.4
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count46
Rotatable Bond Count38
Exact Mass1988.9241772
Monoisotopic Mass1988.9241772
Topological Polar Surface Area717 Ų
Heavy Atom Count138
Formal Charge0
Complexity4100
Isotope Atom Count0
Defined Atom Stereocenter Count51
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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