基本情報
- CAS
113558-10-4- 標準SMILES
CC(C)=CCc1c(O)cc(O)c2c(=O)c(OC3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12- InChIKey
FWINXQRXURMYOG-DDRNJWBXSA-N- 分子式
- C32H38O15
- 平均分子量
- 662.6 g/mol
- 単同位体質量
- 662.2210705
概要
Ikarisoside B is a glycoside and a member of flavonoids.
名称と識別子
- 優先名称
- 3-((3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy)-5,7-dihydroxy-2-(4-hydroxy-phenyl)-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one
- IUPAC
- 3-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
- 現地名
- イカリソシドB
- 英語名
- 4H-1-Benzopyran-4-one,3-[(6-deoxy-2-O-b-D-glucopyranosyl-a-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methyl-2-buten-1-yl)-
- 分子式
- C32H38O15
- 分子量
- 662.64
名称と別名
3-((3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy)-5,7-dihydroxy-2-(4-hydroxy-phenyl)-8-(3-methyl-but-2-enyl)-1-benzopyran-4-one3-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one3-((3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one3-[(3R,4R,5R,6S)-4,5-Dihydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-tetrahydro-pyran-2-yloxy]-5,7-dihydroxy-2-(4-hydroxy-phenyl)-8-(3-methyl-but-2-enyl)-1-benzopyran-4-oneRefChem:1066296DTXSID60921106CHEBI:1878003-[(3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
物性
構造計算による物性
- XLogP
- 1.5
- 極性表面積
- 245 Ų
- 水素結合供与体数
- 9
- 水素結合受容体数
- 15
- 回転可能結合数
- 8
- 重原子数
- 47
- 形式電荷
- 0
- 複雑度
- 1,150
物理化学的性質
- 沸点
- 955.5 · 955.5±65.0 °C(Predicted)
- 比重(密度)
- 1.61 · 1.61±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 6.31 · 6.31±0.40(Predicted)
化学と産業
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TargetMol中国（陶术生物）15002134094 · [email protected]
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