271579-11-4 (Thonningianin A,Thonningianin A)

CAS号:
271579-11-4
中文名称:
Thonningianin A
英文名称:
Thonningianin A
分子式:
C42H34O21
分子量:
874.7068
简介:
Thonningianin A 是一种鞣花素,从非洲草药莲花菰的甲醇提取物中分离得到。Thonningianin A 的抗氧化特性包括自由基清除、抗超氧物生成和金属螯合作用。具有抗癌活性。
植物源:

Thonningianin A(271579-11-4)名称与标识符

名称

英文别名:
Thonningianin A;Pinocembrin dihydrochalcone 7-O-[3''-O-galloyl-4'',6''-hexahydroxydiphenoyl]-beta-D-glucoside;Q27134767;MS-31623;CHEBI:66227;[(10R,11R,12R,13S,15R)-13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate;AKOS032946059;271579-11-4;CHEMBL510229;HY-N4084;CS-0032081;BDBM50459497;(11aR,13S,14R,15R,15aR)-13-[3,5-Dihydroxy-4-(3-phenylpropanoyl)phenoxy]-2,3,4,5,6,7,14-heptahydroxy-9,17-dioxo-9,11,11a,13,14,15,15a,17-octahydrodibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin-15-yl 3 ,4,5-trihydroxybenzoate;(10S,11R,12S,13R,15R)-13-(3,5-Dihydroxy-4-(3-phenylpropanoyl)phenoxy)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo(17.4.0.0,.0,)tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoic acid;[13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate;(10S,11R,12S,13R,15R)-13-[3,5-Dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0,.0,]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoic acid;DA-78437;((10R,11R,12R,13S,15R)-13-(3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo(17.4.0.02,7.010,15)tricosa-1(23),2,4,6,19,21-hexaen-11-yl) 3,4,5-trihydroxybenzoate;(13-(3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy)-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo(17.4.0.02,7.010,15)tricosa-1(23),2,4,6,19,21-hexaen-11-yl) 3,4,5-trihydroxybenzoate;

标识符

InChIKey:
XQVKQEFQGYTUAR-VHBRHXFYSA-N
Inchi:
1S/C42H34O21/c43-20(7-6-15-4-2-1-3-5-15)30-21(44)10-17(11-22(30)45)60-42-36(55)38(63-39(56)16-8-23(46)31(50)24(47)9-16)37-27(61-42)14-59-40(57)18-12-25(48)32(51)34(53)28(18)29-19(41(58)62-37)13-26(49)33(52)35(29)54/h1-5,8-13,27,36-38,42,44-55H,6-7,14H2/t27-,36-,37-,38-,42-/m1/s1
SMILES:
O1[C@]([H])([C@@]([H])([C@]([H])([C@@]2([H])[C@@]1([H])C([H])([H])OC(C1=C([H])C(=C(C(=C1C1=C(C(=C(C([H])=C1C(=O)O2)O[H])O[H])O[H])O[H])O[H])O[H])=O)OC(C1C([H])=C(C(=C(C=1[H])O[H])O[H])O[H])=O)O[H])OC1C([H])=C(C(C(C([H])([H])C([H])([H])C2C([H])=C([H])C([H])=C([H])C=2[H])=O)=C(C=1[H])O[H])O[H]

Thonningianin A(271579-11-4)物化性质

实验特性

  • 溶解度 : Insuluble (5.5E-4 g/L) (25 ºC),
  • 颜色与性状 : Powder
  • 密度 : 1.89±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 874.15925809 g/mol
  • 氢键供体数量 : 12
  • 氢键受体数量 : 21
  • 可旋转化学键数量 : 9
  • 同位素质量 : 874.15925809 g/mol
  • 重原子数量 : 63
  • 复杂度 : 1590
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 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) : 3.8
  • 拓扑分子极性表面积 : 357
  • 分子量 : 874.7

Thonningianin A(271579-11-4)推荐厂家 更多厂家(36)