76491-12-8 ((Isoschaftoside)

CAS号:
76491-12-8
英文名称:
Isoschaftoside
分子式:
C26H28O14
分子量:
564.492129325867

Isoschaftoside(76491-12-8)名称与标识符

名称

英文别名:
Isoschaftoside;UNII-H27X8715V3;5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]-4H-chromen-4-one;FT-0698519;H27X8715V3;APIGENIN 6-C-.ALPHA.-L-ARABINOSIDE 8-C-.BETA.-D-GLUCOSIDE;5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one;76491-12-8;CHEMBL2437365;5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-8-((2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)-6-((2S,3R,4S,5S)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-YL)-4H-CHROMEN-4-ONE;CHEBI:75589;DTXSID301317293;6-(.ALPHA.-L-ARABINOPYRANOSYL)-8-(.BETA.-D-GLUCOPYRANOSYL)-5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-4H-1-BENZOPYRAN-4-ONE;APIGENIN-6-ARABINOSIDE-8-GLUCOSIDE;MS-30225;6-C-.ALPHA.-L-ARABINOSYL-8-C-.BETA.-D-GLUCOSYLAPIGENIN;2-(4-HYDROXYPHENYL)-5,7-DIHYDROXY-6-(ALPHA-L-ARABINOPYRANOSYL)-8-(BETA-D-GLUCOPYRANOSYL)-4H-1-BENZOPYRAN-4-ONE;CS-0016904;AC-35000;5,7,4'-Trihydroxy-6-C-arabinoside-8-C-glucoside flavone;SCHEMBL5082977;Isoshaftoside;Q27145412;4H-1-Benzopyran-4-one, 6-alpha-L-arabinopyranosyl-8-beta-D-glucopyranosyl-5,7-dihydroxy-2-(4-hydroxyphenyl)-;APIGENIN 6-C-.ALPHA.-L-ARABINOPYRANOSIDE-8-C-.BETA.-D-GLUCOPYRANOSIDE;HY-N1458;apigenin 6-C-arabinoside 8-C-glucoside;MFCD00210518;52012-29-0;J376.232G;6-C-alpha-L-arabinopyranosyl-8-C-beta-D-glucosylapigenin;AKOS030573652;

标识符

InChIKey:
OVMFOVNOXASTPA-VYUBKLCTSA-N
Inchi:
1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
SMILES:
O1[C@H](CO)[C@H]([C@@H]([C@H]([C@@H]1C1=C2C(C(C=C(C3C=CC(=CC=3)O)O2)=O)=C(C(=C1O)[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O)O

Isoschaftoside(76491-12-8)物化性质

计算特性

  • 精确分子量 : 564.14790556g/mol
  • 氢键供体数量 : 10
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 4
  • 同位素质量 : 564.14790556g/mol
  • 重原子数量 : 40
  • 复杂度 : 938
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 9
  • 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) : -2.2
  • 拓扑分子极性表面积 : 247Ų