サイコサポニンB1
Saikosaponin B1
基本情報
- CAS
58558-08-0- 標準SMILES
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O- InChIKey
WRYJYFCCMSVEPQ-MNIDVGFKSA-N- 分子式
- C42H68O13
- 平均分子量
- 781 g/mol
- 単同位体質量
- 780.46599222
概要
saikosaponin B1 has been reported in Bupleurum chinense, Bupleurum smithii, and other organisms with data available.
名称と識別子
- 優先名称
- Saikosaponin B1
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- 現地名
- サイコサポニンB1
- 英語名
- Saikosaponin B1
- 分子式
- C42H68O13
- 分子量
- 780.98
名称と別名
saikosaponin B158558-08-0RefChem:931149SaikosaponinB1sakosaponin b1Saikosaponin B1 (Standard)CHEMBL3613729(2S,3R,4S,5S,6R)-2-(((2R,3R,4S,5S,6R)-3,5-Dihydroxy-2-(((3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,14a,14b-octadecahydropicen-3-yl)oxy)-6-methyltetrahydro-2H-pyran-4-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolMFCD00270378orb1221542SCHEMBL7518825
名称をさらに表示
[(4R)-16β,23,28-トリヒドロキシオレアナ-11,13(18)-ジエン-3β-イル]3-O-(β-D-グルコピラノシル)-6-デオキシ-β-D-ガラクトピラノシド[(4R)-16β,23,28-トリヒドロキシ-11,12,13,18-テトラデヒドロオレアナン-3β-イル]3-O-(β-D-グルコピラノシル)-6-デオキシ-β-D-ガラクトピラノシドサイコサポニンB1標準品
物性
構造計算による物性
- XLogP
- 2.5
- 極性表面積
- 219 Ų
- 水素結合供与体数
- 9
- 水素結合受容体数
- 13
- 回転可能結合数
- 7
- 重原子数
- 55
- 形式電荷
- 0
- 複雑度
- 1,500
物理化学的性質
- 融点
- 235 · 235-238°C
- 沸点
- 909.9 · 909.9±65.0 °C(Predicted)
- 比重(密度)
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- 貯蔵温度
- 2 · under inert gas (nitrogen or Argon) at 2–8 °C
- 溶解性
- Soluble in methanol;
- 外見
- powder
- 酸解離定数(Pka)
- 12.83 · 12.83±0.70(Predicted)
- 色
- White
- 水溶解度
- slightly soluble in water
- 主な用途
- 食品および飲料
- InChIKey
- WRYJYFCCMSVEPQ-AUGNLTHHNA-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
- wgk
- WGK 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
MeSH Pharmacological Classification
Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.
Agents obtained from higher plants that have demonstrable cytostatic or antineoplastic activity.
Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly.
Agents that suppress immune function by one of several mechanisms of action. Classical cytotoxic immunosuppressants act by inhibiting DNA synthesis. Others may act through activation of T-CELLS or by inhibiting the activation of HELPER CELLS. While immunosuppression has been brought about in the past primarily to prevent rejection of transplanted organs, new applications involving mediation of the effects of INTERLEUKINS and other CYTOKINES are emerging.
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