qs-21-apiose isomer
基本情報
- CAS
141256-04-4- 標準SMILES
CC[C@H](C)[C@H](C[C@H](O)CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)O[C@@H]1C)OC(=O)C[C@@H](O)C[C@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)[C@@H](C)CC- InChIKey
DRHZYJAUECRAJM-DWSYSWFDSA-N- 分子式
- C92H148O46
- 平均分子量
- 1,990.1 g/mol
- 単同位体質量
- 1,988.9241772
概要
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.
名称と識別子
- 優先名称
- qs-21-apiose isomer
- IUPAC
- (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
- 英語名
- QS 21
- 分子式
- C92H148O46
- 分子量
- 1990.13
名称と別名
Saponin QA 21V13LHL0S9KBMQS-21-APIOSE ISOMERQA-21V1QS-21V1RefChem:47338beta-D-GLUCOPYRANOSIDURONIC ACID, (3beta,4alpha,16alpha)-28-((O-D-APIO-beta-D-FURANOSYL-(1->3)-O-beta-D-XYLOPYRANOSYL-(1->4)-O-6-DEOXY-alpha-L-MANNOPYRANOSYL-(1->2)-4-O-(5-((5-(alpha-L-ARABINOFURANOSYLOXY)-3-HYDROXY-6-METHYL-1-OXOOCTYL)OXY)-3-HYDROXY-6-METHYL-1-OXOOCTYL)-6-DEOXY-beta-D-GALACTOPYRANOSYL)OXY)-16-HYDROXY-23,28-DIOXOOLEAN-12-EN-3-YL O-beta-D-GALACTOPYRANOSYL-(1->2)-O-(beta-D-XYLOPYRANOSYL-(1->3))-StimulonQS-21141256-04-4QA 21V1QS 21
名称をさらに表示
CL130QS-21 saponinQS-21 ADJUVANTAk-bioPower? QS 21Sapindus mukorossi saponin
QS-21-ApiQS21Saponin QA-21V1QA 21QS21 saponinStimulon QS-21QS-21 Apiose isomerUNII-3LHL0S9KBM
物性
構造計算による物性
- XLogP
- -2.4
- 極性表面積
- 717 Ų
- 水素結合供与体数
- 23
- 水素結合受容体数
- 46
- 回転可能結合数
- 38
- 重原子数
- 138
- 形式電荷
- 0
- 複雑度
- 4,100
実験および物理化学的性質
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C30 isoprenoids (triterpenes) [PR0106]
物理化学的性質
- 比重(密度)
- 1.52 · 1.52±0.1 g/cm3 (20 ºC 760 Torr)
- 貯蔵温度
- -20 °C · Store at -20°C
- 酸解離定数(Pka)
- 2.68 · 2.68±0.70(Predicted)
- 外見
- Solid
- 色
- White to light yellow
- InChIKey
- CNEYUDLWGDOPIY-VWDQBTOUNA-N
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
安全データ
- 危険有害性情報
- コード 危険有害性情報 危険有害性クラス 区分 注意喚起語 シンボル P コード H319
化学と産業
薬理情報
Mechanism of Action
QS-21 has the potential ability to increase total vaccine-specific antibody response and T-cell response. In addition, QS-21 appears to increase potency of the vaccine with relatively small quantities of antigen and to exhibit synergy with other adjuvants. Because of the ability of QS-21 to improve the body’s immune response to very low doses of antigen, vaccine antigen may be ‘spared,’ which could significantly decrease the amount of antigen required for a given dose and make vaccine production more economical.
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