237068-41-6 (桔梗皂苷E,Platycoside E)

CAS号:
237068-41-6
中文名称:
桔梗皂苷E
英文名称:
Platycoside E
分子式:
C69H112O38
分子量:
1549.6048
简介:
Platycoside E?是从桔梗的根中分离出的桔梗皂苷元型皂苷,具有溶血活性和佐剂潜力。Platycoside E 促进 ovalbumin (OVA) 免疫小鼠中血清 OVA 特异性 IgG2a 和 IgG2b 抗体的产生。
植物源:

桔梗皂苷E(237068-41-6)名称与标识符

名称

中文别名:
桔梗皂苷E;桔梗皂苷 E;
英文别名:
Platycoside E;(2beta,3beta,16alpha)-3-[(O-beta-D-Glucopyranosyl-(1→6)-O-beta-D-glucopyranosyl-(1→6)-beta-D-glucopyranosyl)oxy]-2,16,23,24-tetrahydroxy-olean-12-en-28-oic acid O-D-apio-beta-D-furanosyl-(1→3)-O-beta-D-xylopyranosyl-(1→4)-O-6-deoxy-alpha-L-mannopyranosyl-(1→2)-alpha-L-arabinopyranosyl ester;Platycodin E;Q27138787;CS-0023701;AKOS040735041;HY-N3522;CHEBI:70449;237068-41-6;MS-32197;1ST15001;DA-66775;3-O-beta-Glucopyranosyl-(1,6)-beta-glucopyranosyl-(1,6)-beta-D-glucopyranosyl-2beta,3beta,16alpha,23,24-pentahydroxyolean-12-ene-28-Oic acid 28-O-beta-apiofuranosyl-(1,3)-beta-xylopyranosyl-(1,4)-alpha-rhamnopyranosyl-(1,2)-alpha-arabinopyranoside;

标识符

InChIKey:
TZSYJZBVJYXHEK-SNQGWRGYSA-N
Inchi:
1S/C69H112O38/c1-25-50(103-57-49(90)51(30(76)18-94-57)104-61-53(91)68(93,23-73)24-98-61)44(85)48(89)58(99-25)105-52-37(78)29(75)17-95-60(52)107-62(92)69-12-11-63(2,3)13-27(69)26-7-8-34-64(4)14-28(74)54(67(21-71,22-72)35(64)9-10-65(34,5)66(26,6)15-36(69)77)106-59-47(88)43(84)40(81)33(102-59)20-97-56-46(87)42(83)39(80)32(101-56)19-96-55-45(86)41(82)38(79)31(16-70)100-55/h7,25,27-61,70-91,93H,8-24H2,1-6H3/t25-,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37-,38+,39+,40+,41-,42-,43-,44-,45+,46+,47+,48+,49+,50-,51-,52+,53-,54-,55+,56+,57-,58-,59-,60-,61-,64+,65+,66+,68+,69+/m0/s1
SMILES:
O([C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[C@@]2([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[C@@]3([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O3)O[H])O[H])O[H])O2)O[H])O[H])O[H])O1)O[H])O[H])O[H])[C@@]1([H])[C@]([H])(C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])[C@]([H])([C@@]5(C(=O)O[C@@]6([H])[C@@]([H])([C@]([H])([C@]([H])(C([H])([H])O6)O[H])O[H])O[C@@]6([H])[C@@]([H])([C@@]([H])([C@]([H])([C@]([H])(C([H])([H])[H])O6)O[C@@]6([H])[C@@]([H])([C@]([H])([C@@]([H])(C([H])([H])O6)O[H])O[C@@]6([H])[C@@]([H])([C@@](C([H])([H])O[H])(C([H])([H])O6)O[H])O[H])O[H])O[H])O[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]5([H])C4=C([H])C([H])([H])[C@@]32[H])O[H])C1(C([H])([H])O[H])C([H])([H])O[H])O[H]

桔梗皂苷E(237068-41-6)物化性质

实验特性

  • 密度 : 1.63±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 1548.6831591 g/mol
  • 氢键供体数量 : 23
  • 氢键受体数量 : 38
  • 可旋转化学键数量 : 21
  • 同位素质量 : 1548.6831591 g/mol
  • 重原子数量 : 107
  • 复杂度 : 3050
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 41
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : -8
  • 拓扑分子极性表面积 : 612
  • 分子量 : 1549.6