55916-52-4 (偏诺皂苷元-3-O-beta-查考三糖苷,Pennogenin 3-O-beta-chacotrioside)

CAS号:
55916-52-4
中文名称:
偏诺皂苷元-3-O-beta-查考三糖苷
英文名称:
Pennogenin 3-O-beta-chacotrioside
分子式:
C45H72O17
分子量:
885.0430
简介:
Pennogenin 3-O-beta-chacotrioside 是从七叶一枝花中分离得到的活性物质,可以调节自噬 (autophagy),增加自噬相关蛋白 LC3 和 Beclin-1 的表达。具有抗结肠癌活性。
植物源:

偏诺皂苷元-3-O-beta-查考三糖苷(55916-52-4)名称与标识符

名称

中文别名:
偏诺皂苷元-3-O-beta-查考三糖苷;偏诺皂苷元-3-O-α-L-吡喃鼠李糖-(1-4) [α-L-吡喃鼠李糖基](1-2)-β-D-葡萄糖苷;偏诺皂苷元-3-O-α-L-吡喃鼠李糖-(1-4)[α-L-吡喃鼠李糖基](1-2)-β-D-葡萄糖苷;偏诺皂苷元-3-O-beta-查考三糖苷(分析标准品);偏诺皂苷元-3β-O-α-L-吡喃鼠李糖基-(1→ 4 )-[O-α-L-吡喃鼠李糖基-( 1→2) ]-O-β-D-吡喃葡萄糖苷;
英文别名:
(25R)-17alpha-hydroxyspirost-5-en-3beta-yl alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->4)]-beta-D-glucopyranoside;pennogenin 3-O-alpha-L-rhamnopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->4)-]-beta-D-glucopyranoside;pennogenin 3-O-beta-chacotrioside;penogenin 3-O-alpha-L-rhamnopyranosyl-(1->2)-[O-alpha-L-rhamnopyranosyl-(1->4)]-O-beta-D-glucopyranoside;Pennogenin-3-O-α-L-rhamnopyranosyl-(1→4)-[α-L-rhamnopyranosyl-(1→2)]-β-D-glucopyranoside;Pennogenin 3-O-alpha-L-rhamnopyranosyl-(1→2)-[alpha-L-rhamnopyranosyl-(1→4)]-beta-D-glucopyranoside;(3beta,25R)-17-Hydroxyspirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1→2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1→4)]-beta-D-glucopyranoside;Pennogenin triglycoside;Pennogenin-3-O-alpha-L-rhamnopyranosyl-(1-4)-[alpha-L-rhamnopyranosyl-(1-2)]-beta-D-glucopyranoside;(-)-Pennogenin 3-O-beta-chacotrioside;Pennogenin3-O-α-L-rhamnopyranosyl-(1→2)-[α-L-rhamnopyranosyl-(1→4)]-β-D-glucopyranoside;HY-N4180;MS-31640;(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5R,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icosan]-18'-en-8'-oloxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol;AKOS037515343;NS00093685;65607-37-6;55916-52-4;PENNOGENIN-3-O-CHACOTRIOSIDE;DA-66566;CS-0032371;D85068;(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol;DTXSID90903915;CHEMBL501681;

标识符

InChIKey:
NABPSKKFOWENEB-KUYDPMQHSA-N
Inchi:
1S/C45H72O17/c1-19-9-14-44(55-18-19)22(4)45(54)29(62-44)16-27-25-8-7-23-15-24(10-12-42(23,5)26(25)11-13-43(27,45)6)58-41-38(61-40-35(52)33(50)31(48)21(3)57-40)36(53)37(28(17-46)59-41)60-39-34(51)32(49)30(47)20(2)56-39/h7,19-22,24-41,46-54H,8-18H2,1-6H3/t19-,20+,21+,22-,24+,25-,26+,27+,28-,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+,40+,41-,42+,43+,44-,45-/m1/s1
SMILES:
O1[C@]2(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O2)[C@@]([H])(C([H])([H])[H])[C@]2([C@]1([H])C([H])([H])[C@@]1([H])[C@]3([H])C([H])([H])C([H])=C4C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])O[C@@]1([H])[C@@]([H])([C@]([H])([C@@]([H])([C@@]([H])(C([H])([H])O[H])O1)O[C@@]1([H])[C@@]([H])([C@@]([H])([C@]([H])([C@]([H])(C([H])([H])[H])O1)O[H])O[H])O[H])O[H])O[C@@]1([H])[C@@]([H])([C@@]([H])([C@]([H])([C@]([H])(C([H])([H])[H])O1)O[H])O[H])O[H])O[H]

偏诺皂苷元-3-O-beta-查考三糖苷(55916-52-4)物化性质

实验特性

  • 熔点 : 297-299 ºC
  • 溶解度 : Insuluble (3.1E-3 g/L) (25 ºC),
  • 颜色与性状 : Powder
  • 密度 : 1.42±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 884.47695082 g/mol
  • 氢键供体数量 : 9
  • 氢键受体数量 : 17
  • 可旋转化学键数量 : 7
  • 同位素质量 : 884.47695082 g/mol
  • 重原子数量 : 62
  • 复杂度 : 1650
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 26
  • 不确定原子立构中心数量 : 0
  • 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) : 0.1
  • 拓扑分子极性表面积 : 256
  • 分子量 : 885.0