2-benzo[1,3]dioxol-5-yl-3,5,7-trihydroxy-chromen-4-one | 718627-91-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 黄酮类化合物
• 英文名称: 2-benzo[1,3]dioxol-5-yl-3,5,7-trihydroxy-chromen-4-one
• 英文别名: quercetin-3',4'-OCHO；2-(1,3-benzodioxol-5-yl)-3,5,7-trihydroxychromen-4-one
• CAS: 718627-91-9
• 化学式: C₁₆H₁₀O₇
• 分子量: 314.251
• InChiKey: KCXWXDGJLDWDTF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  23
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  105
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2-benzo[1,3]dioxol-5-yl-3,5,7-trihydroxy-chromen-4-one 、 乙酸酐 在 吡啶 作用下， 反应 12.0h， 生成 2-(benzo[d][1,3]dioxol-5-yl)-4-oxo-4H-chromene-3,5,7-triyl triacetate
  参考文献：
  名称：

  Investigation of the pharmacophore space of Severe Acute Respiratory Syndrome coronavirus (SARS-CoV) NTPase/helicase by dihydroxychromone derivatives

  摘要：

  Aryl diketoacids have been identified as the first SARS-CoV NTPase/helicase inhibitors with a distinct pharmacophore featuring an arylmethyl group attached to a diketoacid. In order to search for the pharmacophore space around the diketoacid core, three classes of dihydroxychromone derivatives were prepared. Based on SAR study, an extended feature of the pharmacophore model of SARS-CoV NTPase/helicase was proposed which is constituted of a diketoacid core, a hydrophobic arylmethyl substituent, and a free catechol unit. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.009
• 作为产物：
  描述：

  在 1% Pd/C 、 氢气 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 3.0h， 以166 mg的产率得到2-benzo[1,3]dioxol-5-yl-3,5,7-trihydroxy-chromen-4-one
  参考文献：
  名称：

  Investigation of the pharmacophore space of Severe Acute Respiratory Syndrome coronavirus (SARS-CoV) NTPase/helicase by dihydroxychromone derivatives

  摘要：

  Aryl diketoacids have been identified as the first SARS-CoV NTPase/helicase inhibitors with a distinct pharmacophore featuring an arylmethyl group attached to a diketoacid. In order to search for the pharmacophore space around the diketoacid core, three classes of dihydroxychromone derivatives were prepared. Based on SAR study, an extended feature of the pharmacophore model of SARS-CoV NTPase/helicase was proposed which is constituted of a diketoacid core, a hydrophobic arylmethyl substituent, and a free catechol unit. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.009

文献信息

• Pyrone analogs for therapeutic treatment
  申请人：Robbins Wendye

  公开号：US20100189653A1

  公开（公告）日：2010-07-29

  Methods are described for the treatment and prevention of metabolic disorders or other diseases by administering a pyrone analog or a derivative thereof. Methods are also described for the treatment and prevention of metabolic disorders and other diseases by administering a pyrone analog, or a derivative thereof, in combination with one or more additional agents such as, for example, lipid lowering agents or glucose lowering agents. Methods are described for the modulation of lipid transporter activity to increase the efflux of lipid from a physiological compartment into an external environment. Methods disclosed herein may be used to assess treatment or prevention of a metabolic disorder following administration of a pyrone analog or a derivative thereof.

  本文介绍了使用吡喃类似物或其衍生物治疗和预防代谢性疾病或其他疾病的方法。本文还介绍了使用吡喃类似物或其衍生物与一个或多个其他药剂（例如，降脂药或降糖药）联合使用治疗和预防代谢性疾病和其他疾病的方法。本文还介绍了调节脂质转运蛋白活性以增加生理隔室中脂质向外部环境排出的方法。本文所披露的方法可用于评估使用吡喃类似物或其衍生物后治疗或预防代谢性疾病的效果。
• PHOSPHORYLATED AND PHOSPHONATED PYRONE ANALOGS FOR THERAPEUTIC TREATMENT
  申请人：Lee May Dean-Ming

  公开号：US20100297020A1

  公开（公告）日：2010-11-25

  Methods are described for the treatment and prevention of metabolic disorders or other diseases by administering a pyrone analog or a derivative thereof. Methods are also described for the treatment and prevention of metabolic disorders and other diseases by administering a pyrone analog, or a derivative thereof, in combination with one or more additional agents such as, for example, lipid lowering agents or glucose lowering agents. Methods are described for the modulation of lipid transporter activity to increase the efflux of lipid from a physiological compartment into an external environment. Methods disclosed herein may be used to assess treatment or prevention of a metabolic disorder following administration of a pyrone analog or a derivative thereof.

  本文描述了通过给予吡喃类似物或其衍生物的方法来治疗和预防代谢性疾病或其他疾病。还描述了通过给予吡喃类似物或其衍生物与一个或多个额外的药物如降脂药或降糖药组合的方法来治疗和预防代谢性疾病和其他疾病。本文还描述了调节脂质转运蛋白活性以增加生理区域中脂质向外部环境的外流的方法。本文所披露的方法可用于评估在给予吡喃类似物或其衍生物后治疗或预防代谢性疾病的效果。
• SOLUBLE PYRONE ANALOGS METHODS AND COMPOSITIONS
  申请人：LEE Ving

  公开号：US20090082400A1

  公开（公告）日：2009-03-26

  Methods and compositions are described that comprise pyrone analogs such as flavonoids and cyclodextrins including quercetin and quercetin derivatives and sulfoalkyl ether cyclodextrins. In some cases the compounds of the invention are administered with a therapeutic agent such as an analgesic. In some cases, treatment with the compositions of the invention can result in the modulation of central nervous system and/or fetal effects of substances. Methods and compositions are described for the modulation of efflux transporter activity to increase the efflux of drugs and other compositions out of a physiological compartment and into an external environment. In particular, the methods and compositions disclosed herein provide for the increase of efflux transporter activity at blood-brain, blood-CSF and placental-maternal barriers to increase the efflux of drugs and other compositions from physiological compartments, including central nervous system and fetal compartments.
• PHOSPHORYLATED PYRONE ANALOGS AND METHODS
  申请人：ROBBINS Wendye

  公开号：US20090069273A1

  公开（公告）日：2009-03-12

  The invention relates to phosphorylated polyphenols, phosphorylated flavonoids, and phosphorylated pyrone analogs. Methods and compositions for the modulation of side effects of substances using such phosphorylated compounds are described. Methods and compositions are described for the modulation of blood-tissue barrier (BTB) transporter activity to increase the efflux of drugs and other compounds out of a physiological compartment and into an external environment. In particular, the methods and compositions disclosed herein provide lowered side effects when phosphorylated pyrone analogs are coadministered with therapeutic agents.
• PYRONE ANALOG COMPOSITIONS AND METHODS
  申请人：Robbins Wendye

  公开号：US20090258939A1

  公开（公告）日：2009-10-15

  Novel pyrone analogs are described which can enhance the effectiveness of a therapeutic agent when administered and/or reduce side effects caused by the administration of a therapeutic agent.