CAS 51011-05-3 Malonylgenistin (HCID 15934091)

基本情報

CAS: 51011-05-3
標準SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: FRAUJUKWSKMNJY-RSEYPYQYSA-N
分子式: C24H22O13
平均分子量: 518.4 g/mol
単同位体質量: 518.10604076

概要

Malonylgenistin is a glycosyloxyisoflavone that is genistin in which the hydroxy hydrogen at position 6'' has been replaced by a malonyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a malonate ester, a hydroxyisoflavone, a monosaccharide derivative and a glycosyloxyisoflavone. It is functionally related to a genistein 7-O-beta-D-glucoside.

名称と識別子

優先名称: Malonylgenistin
IUPAC: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid
現地名: 6”-O-マロニルゲニスチン
英語名: 6''-O-MALONYLGENISTIN
分子式: C24H22O13
分子量: 518.42

名称と別名

6''-O-MALONYLGENISTINMalonylgenistin51011-05-3Genistin MalonateGenistin 6''-O-Malonate7-O-Glucosyl-6''-malonyl Genistein2AUB85VT2KCHEBI:80372Genistein-7-o-beta-D-glucosyl-6''-o-malonateDTXSID2013168543-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid5-Hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-O-(carboxylatoacetyl)hexopyranoside

名称をさらに表示

6”-O-マロニルゲニスチン6''-O-マロニルゲニスチン6''-O-マロン酸ゲニスチン6-O-マロニルゲニスチン6"-O-MalonylgenistinO-Malonylgenistin, 6''-Trelagliptin Impurity 866''-O-MALONYLGENISTIN USP/EP/BP6''-O-Malonylgenistin (Malonylgenistin

Propanedioic acid, 6'-ester with 7-(beta-D-glucopyranosyloxy)-5-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one3-oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxyoxan-2-yl)methoxy)propanoic acidRefChem:925238DTXCID901746680Malonyl genistin (constituent of soy isoflavones)Malonyl-genistin6-O-MALONYLGENISTIN, FREE ACID3-Oxo-3-(((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-((5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-yl)methoxy)propanoic acid

物性

構造計算による物性

XLogP: 0.6
極性表面積: 210 Å²
水素結合供与体数: 6
水素結合受容体数: 13
回転可能結合数: 8
重原子数: 37
形式電荷: 0
複雑度: 882

実験および物理化学的性質

LipidsPolyketides [PK] -> Flavonoids [PK12] -> Isoflavonoids [PK1205]

物理化学的性質

沸点: 880.2 · 880.2±65.0 °C(Predicted)
比重(密度): 1.654 · 1.654±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Sealed in dry,2-8°C
外見: Solid
酸解離定数(Pka): 2.7 · 2.70±0.32(Predicted)
色: White to light yellow
LogP: 1.668 · 1.668 (est)

安全と法規制

危険有害性情報

Regulatory Information · 1 件

4H-1-Benzopyran-4-one, 7-6-O-(carboxyacetyl)-.beta.-D-glucopyranosyloxy-5-hydroxy-3-(4-hydroxyphenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

安全データ

hs_code: 2932990090

化学と産業

応用分野

用途マロニル体での生理活性の研究や、標準品として使用される。

使用A metabolite of isoflavone derivatives. A derivative of Genistin (G350020). Inhibitor.

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化合物ノート

読み込み中…

6”-O-マロニルゲニスチン