基本情報
- CAS
536-01-6- 標準SMILES
O=C(/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O- InChIKey
XOTWNDIAAITUKR-KUUXHJTOSA-N- 分子式
- C27H32O15
- 平均分子量
- 596.5 g/mol
- 単同位体質量
- 596.17412031
概要
Isobutrin is a member of the class of chalcones that is trans-chalcone substituted by beta-D-glucopyranosyloxy groups at positions 3 and 4' and hydroxy groups at positions 4 and 2' respectively. It has a role as a hepatoprotective agent, an anti-inflammatory agent and a plant metabolite. It is a beta-D-glucoside, a member of chalcones, a member of phenols and a monosaccharide derivative. It is functionally related to a trans-chalcone.
名称と識別子
- 優先名称
- Isobutrin
- IUPAC
- (E)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
名称と別名
Isobutrin536-01-63,4,2',4'-Tetrahydroxychalcone-3,4'-diglucosideCHEBI:5989(E)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-oneDTXSID001318709(E)-1-(2-hydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-3-(4-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)prop-2-en-1-one(E)-1-(2-hydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-phenyl)-3-(4-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-phenyl)prop-2-en-1-one(E)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-en-1-oneRefChem:149066DTXCID701748509C08649
名称をさらに表示
AC1NQYAFSCHEMBL30168488Q271069653,4'-bis-beta-D-glucopyranosyloxy-4,2'-dihydroxy-transchalcone2-Propen-1-one, 1-(4-(beta-D-glucopyranosyloxy)-2-hydroxyphenyl)-3-(3-(beta-D-glucopyranosyloxy)-4-hydroxyphenyl)-, (E)-5-{(1E)-3-[4-(beta-D-glucopyranosyloxy)-2-hydroxyphenyl]-3-oxoprop-1-en-1-yl}-2-hydroxyphenyl beta-D-glucopyranoside
物性
構造計算による物性
- XLogP
- -0.8
- 極性表面積
- 256 Ų
- 水素結合供与体数
- 10
- 水素結合受容体数
- 15
- 回転可能結合数
- 9
- 重原子数
- 42
- 形式電荷
- 0
- 複雑度
- 905
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