8013-11-4 (水皂角提取物,Cassia)

CAS号:
8013-11-4
中文名称:
水皂角提取物
英文名称:
Cassia
分子式:
C42H38O20
分子量:
862.739134311676
植物源:

水皂角提取物(8013-11-4)名称与标识符

名称

中文别名:
水皂角提取物;
英文别名:
Cassia;CASSIA FINE POWDER;Sciacassia;Senna(Cassia);SENNOSIDE A [WHO-DD];Senokot;Amyran;Tox21_111420;SENNOSIDE A (CONSTITUENT OF SENNA LEAF AND PODS) [DSC];CAS-81-27-6;(9R,9'R)-4,4'-Dihydroxy-10,10'-dioxo-5,5'-bis(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-9,9',10,10'-tetrahydro-[9,9'-bianthracene]-2,2'-dicarboxylic acid;EINECS 201-339-9;BDBM92481;81-27-6;NSC-112929;CCG-270540;NCGC00095095-01;SENNA;NIOSH/VT6020000;(9R,9'R)-4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid;Tisasen A;(9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid;Exprep;(9,9'-BIANTHRACENE)-2,2'-DICARBOXYLIC ACID, 5,5'-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-9,9',10,10'-TETRAHYDRO-4,4'-DIHYDROXY-10,10'-DIOXO-, (9R,9'R)-;VT60200000;LMPK13040016;CHEMBL2368547;(9R,9'S)-4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid;(9R,9R)-5,5-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-9,9,10,10-TETRAHYDRO-4,4-DIHYDROXY-10,10-DIOXO(9,9-BIANTHRACENE)-2,2-DICARBOXYLIC ACID;NCGC00385183-01;Sennoside A;DTXCID803576;AS-80195;(9R,9'R)-4,4'-dihydroxy-10,10'-dioxo-5,5'-bis((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid;SMP1_000271;Gentlax;SENNOSIDES SENNOSIDE A [MI];MFCD00151527;NSC 112929;Sennae folium;Sennalax;(9R,9'R)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid;Senna (powdered);NS00009828;Black Draught;S4033;NSC112929;(R*,R*)-5,5'-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-9,9',10,10'-TETRAHYDRO-4,4'-DIHYDROXY-10,10'-DIOXO(9,9'-BIANTHRACENE)-2,2'-DICARBOXYLIC ACID;85085-71-8;AKOS015960468;Q-201704;UNII-2F1O30GVXH;ACon0_001464;(9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracene-2-carboxylic acid;SENNOSIDE A [USP-RS];8013-11-4;CHEBI:9112;Senan;Sennosides A + B 99%;SCHEMBL440792;Q27108275;[9,9' -Bianthracene] -2,2' -dicarboxylic acid, 5,5' -bis(.beta. -D-glucopyranosyloxy) -9,9' ,10,10' -tetrahydro-4,4' - dihydroxy-10,10' -dioxo-, (R*,R*) - (9CI);HMS3885E20;(-)-(9R*,9'R*)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid;sennoside;Moivat;MEGxp0_001902;AC-6075;2F1O30GVXH;Dosaflex;1ST40350;Glaxenna;AS-75207;DTXSID1023576;(9R*,9'R*)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid;Sennoside A, G;CCRIS 7489;Senolax;

标识符

InChIKey:
IPQVTOJGNYVQEO-KGFNBKMBSA-N
Inchi:
1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
SMILES:
O(C1=CC=CC2=C1C(C1C(=CC(C(=O)O)=CC=1[C@@H]2[C@H]1C2C=C(C(=O)O)C=C(C=2C(C2C(=CC=CC1=2)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)=O)O)O)=O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

水皂角提取物(8013-11-4)物化性质

实验特性

  • 沸点 : 1144.8°Cat760mmHg
  • 熔点 : decomposes at around 200 C
  • 闪点 : 348.6°C
  • 颜色与性状 : 黄色, 黄褐色的或棕色粉末
  • 稳定性 : Stable. Incompatible with mineral acids, carbonates, lime water, salts of heavy metals.
  • 密度 : 1.743

计算特性

  • 精确分子量 : 862.19564360g/mol
  • 氢键供体数量 : 12
  • 氢键受体数量 : 20
  • 可旋转化学键数量 : 9
  • 同位素质量 : 862.19564360g/mol
  • 重原子数量 : 62
  • 复杂度 : 1550
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 12
  • 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) : 1.2
  • 拓扑分子极性表面积 : 348Ų

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