271579-12-5 (Thonningianin B,Thonningianin B)

CAS号:
271579-12-5
中文名称:
Thonningianin B
英文名称:
Thonningianin B
分子式:
C35H30O17
分子量:
722.602511882782
植物源:

Thonningianin B(271579-12-5)名称与标识符

名称

中文别名:
赶黄草苷B;
英文别名:
Thonningianin B;1-Propanone, 1-[4-[[4,6-O-[[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-diyl]dicarbonyl]-β-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-phenyl-;13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione;SCH 644342;13-[3, 5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3, 4, 5, 11, 12, 21, 22, 23-octahydroxy-9, 14, 17-trioxatetracyclo[17.4.0.02, 7.010, 15]tricosa-1(23), 2, 4, 6, 19, 21-hexaene-8, 18-dione;1-Propanone, 1-[4-[[4,6-O-[[(1S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-diyl]dicarbonyl]-beta-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-phenyl-;DTXSID901100353;AKOS040760825;[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-octahydroxy-[?]dione;1-[4-[[4,6-O-[[(1S)-4,4',5,5',6,6'-Hexahydroxy[1,1'-biphenyl]-2,2'-diyl]dicarbonyl]-beta-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-phenyl-1-propanone;271579-12-5;607391-94-6;LMPK12120466;1-Propanone, 1-(4-((4,6-O-((4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-diyl)dicarbonyl)hexopyranosyl)oxy)-2,6-dihydroxyphenyl)-3-phenyl-;Dibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin-9,17-dione, 13-[3,5-dihydroxy-4-(1-oxo-3-phenylpropyl)phenoxy]-11,11a,13,14,15,15a-hexahydro-2,3,4,5,6,7,14,15-octahydroxy-;SCH-644342;DA-78438;1-[4-[[4,6-O-[[(1S)-4,4a(2),5,5a(2),6,6a(2)-Hexahydroxy[1,1a(2)-biphenyl]-2,2a(2)-diyl]dicarbonyl]-I(2)-D-glucopyranosyl]oxy]-2,6-dihydroxyphenyl]-3-phenyl-1-propanone;

标识符

InChIKey:
UJNCWORGHSATHA-UHFFFAOYSA-N
Inchi:
1S/C35H30O17/c36-17(7-6-13-4-2-1-3-5-13)25-18(37)8-14(9-19(25)38)50-35-31(46)30(45)32-22(51-35)12-49-33(47)15-10-20(39)26(41)28(43)23(15)24-16(34(48)52-32)11-21(40)27(42)29(24)44/h1-5,8-11,22,30-32,35,37-46H,6-7,12H2
SMILES:
OC1C(=C(O)C=C2C(OC3C(C(O)C(OC4C=C(O)C(C(=O)CCC5C=CC=CC=5)=C(O)C=4)OC3COC(=O)C3=CC(O)=C(O)C(O)=C3C=12)O)=O)O

Thonningianin B(271579-12-5)物化性质

计算特性

  • 精确分子量 : 722.14829948g/mol
  • 氢键供体数量 : 10
  • 氢键受体数量 : 17
  • 可旋转化学键数量 : 6
  • 同位素质量 : 722.14829948g/mol
  • 重原子数量 : 52
  • 复杂度 : 1250
  • 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 : 5
  • 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) : 2.7
  • 拓扑分子极性表面积 : 290Ų