5-hydroxy-3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase编号: 127543
• 分子式: C21H20O10
• 平均质量: 432.3775
• 单一同位素质量: 432.10564684
• SMILES: O=c1c2c(O)cc(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)cc2occ1c1ccc(O)cc1
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
• InChIKey: ZCOLJUOHXJRHDI-CMWLGVBASA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-3-(4-hydroxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC传统名: genistin
• 别名: 4′,5,7-Trihydroxyisoflavone 7-glucoside; Genistein-7-O-β-D-glucopyranoside; Genistin; Genistoside; Genistine; Genistein 7-glucoside; Genistein glucoside; Genistein-7-glucoside; Genisteol 7-monoglucoside; Glucosyl-7-genistein; Genistein 7-O-beta-D-glucoside; Genistin

登记号

• CAS号: 529-59-9
• MDL号: MFCD00016883
• Beilstein号: 64479
• PubChem SID: 162221862; 24872284; 24895028
• PubChem CID: 5281377
• CHEBI ID: 27514
• CHEMBL: 486625
• Chemspider ID: 4444736
• 维基百科标题: Genistin

理论计算性质

• Acid pKa: 7.272996
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): 0.8015978
• LogD (pH = 7.4): 0.437751
• Log P: 0.8088043
• 摩尔折射率: 103.8273 cm^3
• 极化性: 40.83827 Å^3
• 极化表面积: 166.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO: soluble10 mg/mL
• 外观: Powder

安全信息

• RTECS编号: DJ3093000
• 德国WGK号: 3
• 安全公开号: R
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ≥95% (HPLC); ≥97.5% (TLC); ≥98.0% (HPLC)
• 级别: analytical standard
• 生物来源: from Glycine max (soybean)
• 有效期: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C21H20O10

详细说明

Sigma Aldrich - G0897

Biochem/physiol Actions
Inactive analog of genistein; useful as a negative control for genistein and other tyrosine kinase inhibitors.
Selective inhibitor of mammalian terminal deoxynucleotidyl transferase (TdT), with no measurable effect on mammalian or microbial DNA polymerases.

Sigma Aldrich - 48756

Biochem/physiol Actions
Selective inhibitor of mammalian terminal deoxynucleotidyl transferase (TdT), with no measurable effect on mammalian or microbial DNA polymerases.1
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 48756.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 73822

Biochem/physiol Actions
Selective inhibitor of mammalian terminal deoxynucleotidyl transferase (TdT), with no measurable effect on mammalian or microbial DNA polymerases.1