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Stimulon

Stimulon

Synopsis, Chemistry

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Also known as: Qs 21, Qa 21v1, 3lhl0s9kbm, Qs-21-api, Qs21, Saponin qa 21v1

Molecular Formula

C₉₂H₁₄₈O₄₆

Molecular Weight

1990.1 g/mol

InChI Key

DRHZYJAUECRAJM-DWSYSWFDSA-N

FDA UNII

3LHL0S9KBM

1 2D Structure

Stimulon

2 Identification

2.1 Computed Descriptors

2.1.1 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

2.1.2 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

2.1.3 InChI Key

DRHZYJAUECRAJM-DWSYSWFDSA-N

2.1.4 Canonical SMILES

CCC(C)C(CC(CC(=O)OC(CC(CC(=O)OC1C(OC(C(C1O)OC2C(C(C(C(O2)C)OC3C(C(C(CO3)O)OC4C(C(CO4)(CO)O)O)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6O)C)C)(C)C=O)OC1C(C(C(C(O1)C(=O)O)O)OC1C(C(C(CO1)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)C)O)C(C)CC)O)OC1C(C(C(O1)CO)O)O

2.1.5 Isomeric 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

2.2 Other Identifiers

2.2.1 UNII

3LHL0S9KBM

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Qs 21

2. Qs-21

3. Qs21

4. Saponin Qa-21v1

5. Sq 21a

2.3.2 Depositor-Supplied Synonyms

1. Qs 21

2. Qa 21v1

3. 3lhl0s9kbm

4. Qs-21-api

5. Qs21

6. Saponin Qa 21v1

7. Saponin Qa-21v1

8. Qa 21

9. Unii-3lhl0s9kbm

10. Qs-21-apiose Isomer

11. Qs 21 [who-dd]

12. Qa-21v1

13. Qs-21v1

14. Dtxsid601318719

15. Hy-101092

16. Cs-0020802

2.4 Create Date

2014-05-14

3 Chemical and Physical Properties

Molecular Formula	C₉₂H₁₄₈O₄₆
Molecular Weight	1990.1 g/mol
XLogP3	-2.4
Hydrogen Bond Donor Count	23
Hydrogen Bond Acceptor Count	46
Rotatable Bond Count	38
Exact Mass	1988.9241772 g/mol
Monoisotopic Mass	1988.9241772 g/mol
Topological Polar Surface Area	717 Å²
Heavy Atom Count	138
Formal Charge	0
Complexity	4100
Isotope Atom Count	0
Defined Atom Stereocenter Count	51
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Adjuvants, Immunologic

Substances that augment, stimulate, activate, potentiate, or modulate the immune response at either the cellular or humoral level. The classical agents (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contain bacterial antigens. Some are endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Their mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy of many biological response modifiers is related to their antigen-specific immunoadjuvanticity. (See all compounds classified as Adjuvants, Immunologic.)