115960-14-0 (生物黄酮素,Hidiosmin)

CAS号:
115960-14-0
中文名称:
生物黄酮素
英文名称:
Hidiosmin
分子式:
C30H36O16
分子量:
652.597250938416

生物黄酮素(115960-14-0)名称与标识符

名称

中文别名:
羟基地奥司明;2-氨基-2-苯基乙酰胺;地奥司明;羟基地奥司明 Hidrosmin;生物黄酮素;5-O-(beta-羟乙基)地奥斯明;
英文别名:
4H-1-Benzopyran-4-one,7-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxyphenyl)-;Hidiosmin;4H-1-Benzopyran-4-one,7-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5-(2-hydrox...;4H-1-Benzopyran-4-one,7-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxy;4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxyphenyl)-;5-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside;F 117;O-(beta-Hydroxyethyl)diosmin;Venosmil;5-O-(beta-Hydroxyethyl)diosmin;7-[[6-O-(6-Deoxy-a-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-3,5-di-O-hydroxyethyl-2-(3-hydroxy-4-methoxyphenyl)-4H-1-Benzopyran-4-one;7-[[6-O-(6-Deoxy-a-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-5-hydroxy-2-(3'-mono-O-hydroxyethyl-4'-methoxyphenyl)-4H-1-Benzopyran-4-one;5-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[ [(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;4I5K8199OQ;F-117;SCHEMBL21074303;DB13490;O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5-(2-HYDROXYETHOXY)-2-(3-HYDROXY-4-METHOXYPHENYL)-;CHEBI:135840;Q5752914;5-o-(.beta.-hydroxyethyl)diosmin;CHEMBL3707286;HIDROSMIN [WHO-DD];115960-14-0;Hidrosmin;5-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one;DTXSID90151237;AKOS015896509;UNII-4I5K8199OQ;CS-0027006;7-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-(2-hydroxyethoxy)-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one; 5-O-(beta-Hydroxyethyl)diosmin;;HY-105946;

标识符

InChIKey:
XYFLWVOTXWXNAM-WTNNCJBMSA-N
Inchi:
1S/C30H36O16/c1-12-23(34)25(36)27(38)29(43-12)42-11-21-24(35)26(37)28(39)30(46-21)44-14-8-19(41-6-5-31)22-16(33)10-18(45-20(22)9-14)13-3-4-17(40-2)15(32)7-13/h3-4,7-10,12,21,23-32,34-39H,5-6,11H2,1-2H3/t12-,21+,23-,24+,25+,26-,27+,28+,29+,30+/m0/s1
SMILES:
O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1CO[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O)O)O)O)O)O)OC1=CC(=C2C(C=C(C3C=CC(=C(C=3)O)OC)OC2=C1)=O)OCCO

生物黄酮素(115960-14-0)物化性质

实验特性

  • LogP : -1.42420
  • PSA : 243.52
  • 折射率 : 1.689
  • 沸点 : 962.7°C at 760 mmHg
  • 熔点 : Not available
  • 蒸气压 : 0.0±0.3 mmHg at 25°C
  • 闪点 : 311.1°C
  • 溶解度 : 几乎不溶 (0.044 g/L) (25 ºC),
  • 密度 : 1.63±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 652.20028
  • 氢键供体数量 : 8
  • 氢键受体数量 : 16
  • 可旋转化学键数量 : 10
  • 同位素质量 : 652.2
  • 重原子数量 : 46
  • 复杂度 : 1040
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 10
  • 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) : -1.7
  • 拓扑分子极性表面积 : 244A^2