(3β,5β)-3-[(6-deoxy-4-O-β-D-glucopyranosyl-α-L-mannopyranosyl)oxy]-5,14-dihydroxy-19-oxo-bufa-20,22-dienolide | 13289-18-4

• 物质功能分类: 生物化工 - 中草药成分
• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: (3β,5β)-3-[(6-deoxy-4-O-β-D-glucopyranosyl-α-L-mannopyranosyl)oxy]-5,14-dihydroxy-19-oxo-bufa-20,22-dienolide
• 英文别名: Hellebrin；3β-(O⁴-β-D-glucopyranosyl-α-L-rhamnopyranosyloxy)-5,14-dihydroxy-19-oxo-5β,14β-bufa-20,22-dienolide；3β-(O⁴-β-D-Glucopyranosyl-α-L-rhamnopyranosyloxy)-5,14-dihydroxy-19-oxo-5β,14β-bufa-20,22-dienolid；(3S,5S,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• CAS: 13289-18-4
• 化学式: C₃₆H₅₂O₁₅
• 分子量: 724.8
• InChiKey: DCSLTSSPIJWEJN-YRFFWODSSA-N

物化性质

• 熔点：
  283-284°
• 比旋光度：
  D20 -23.4° (50% methanol)
• 沸点：
  635.25°C (rough estimate)
• 密度：
  1.1881 (rough estimate)
• 溶解度：
  水：4.0（最大浓度 mg/mL）；5.52（最大浓度 mM）

计算性质

• 辛醇/水分配系数(LogP)：
  -1.7
• 重原子数：
  51
• 可旋转键数：
  7
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  242
• 氢给体数：
  8
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  (3β,5β)-3-[(6-deoxy-4-O-β-D-glucopyranosyl-α-L-mannopyranosyl)oxy]-5,14-dihydroxy-19-oxo-bufa-20,22-dienolide 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 1.25h， 生成 5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
  参考文献：
  名称：

  [EN] HELLEBRIN DERIVATIVES
  [FR] DÉRIVÉS D'HELLEBORINE

  摘要：

  本发明涉及新的心脏强效甾体类化合物及其在癌症治疗中的应用，特别是涉及式（I）的化合物、立体异构体、互变异构体、外消旋体、前药、代谢物或药物可接受的盐、水合物或溶剂化物，其中R1、R2、R3、R4和R5的含义与所述权利要求所定义的相同。本发明还涉及包含此类化合物的组合物，特别是制药组合物，以及在癌症治疗和预防中使用此类化合物的方法。

  公开号：

  WO2009033505A1

文献信息

• [EN] HELLEBRIN AND HELLEBRIGENIN DERIVATIVES<br/>[FR] HELLÉBRINE ET DÉRIVÉS D'HELLÉBRIGÉNINE
  申请人：UNIBIOSCREEN SA

  公开号：WO2010102673A1

  公开（公告）日：2010-09-16

  The present invention relates to new cardiotonic Steroid Compounds of Formula (I) or (II) wherein X1, X2, X3, L, R1, R2, R3, R4, and R5 have the same meaning as that defined in the Claims. The invention also relates to the use of said Compounds as medicaments, in particular in the treatment of Cancer.

  本发明涉及具有以下式（I）或（II）的新心力素类化合物，其中X1、X2、X3、L、R1、R2、R3、R4和R5的含义与权利要求中定义的含义相同。该发明还涉及将所述化合物用作药物，特别是用于癌症治疗。
• Topical and oral formulations of cardiac glycosides for treating skin diseases
  申请人：Streeper Robert

  公开号：US20060205679A1

  公开（公告）日：2006-09-14

  The present invention provides method, preparation and use of a variety of pharmaceutical compositions containing at least one digitalis glycoside such as oleandrin, odoroside-A, neriifolin, proscillaridin-A, methyl-proscillaridin-A, digitoxin, digoxin alone or at least one digitalis glycoside complexed with cyclodextrins. In another aspect, the present invention provides an effective method to treat diseases in mammals. In yet another aspect, the present invention provides an effective method for treating skin diseases in a human or non-human animal.

  本发明提供了一种方法、制备和使用多种含有至少一种毛地黄苷类药物成分的药物组合物，例如奥利安定、奥多罗苷A、内里福林、普罗斯西拉里丁A、甲基普罗斯西拉里丁A、地高辛、地高辛或至少一种毛地黄苷类与环糊精络合的药物。另一方面，本发明提供了一种有效的方法来治疗哺乳动物的疾病。另一方面，本发明提供了一种有效的方法来治疗人类或非人类动物的皮肤疾病。
• Biologically active silicic acid
  申请人：SiNatur GmbH

  公开号：EP2151466A1

  公开（公告）日：2010-02-10

  The present invention relates to low-molar mass condensed derivatives of silicic acid of sub-nano particle size characterised by particular structure and specific biological activities. Preparation methods and applications are presented for the here disclosed sub-nano silicic acid (SNSA) which interact with bio-molecules and modify significantly their structure and biological function. Preferred field of application of the inventive silicic acid derivatives is to modulate the structure and biological function of proteins particularly of those involved in reversible phosphorylation within biological signal transduction or membrane transport processes. Structure of the substances, methods for the preparation and stabilization, as well as pharmaceutical compositions comprising the substances and methods of application in the prevention, diagnosis and therapy of diseases are disclosed.

  本发明涉及亚纳米级硅酸的低摩尔质量缩合衍生物，其特点是具有特殊的结构和特定的生物活性。本发明介绍了亚纳米硅酸（SNSA）的制备方法和应用，亚纳米硅酸可与生物分子相互作用，显著改变生物分子的结构和生物功能。本发明硅酸衍生物的首选应用领域是调节蛋白质的结构和生物功能，特别是那些参与生物信号转导或膜传输过程中可逆磷酸化的蛋白质。本发明公开了这些物质的结构、制备和稳定方法，以及包含这些物质的药物组合物和应用于疾病预防、诊断和治疗的方法。
• PD-L1 -binding molecules comprising Shiga toxin A subunit scaffolds
  申请人：Molecular Templates, Inc.

  公开号：US11136395B2

  公开（公告）日：2021-10-05

  Provided herein are PD-L1 binding molecules comprising or conjugated to a toxin, e.g. a Shiga toxin A Subunit derived polypeptide. In some embodiments, the PD-L1 binding molecules are cytotoxic. In some embodiments, the PD-L1 binding molecules are capable of delivering a CD8+ T-cell epitope to an MHC class molecule inside a PD-L1 positive cell. The PD-L1 binding molecules described herein have uses for selectively killing specific cells (e.g., PD-L1 positive tumor cells and/or immune cells); for selectively delivering cargos to specific cells (e.g., PD-L1 positive tumor cells or immune cells), and as therapeutic and/or diagnostic molecules for treating and diagnosing a variety of conditions, including cancers and tumors involving PD-L1 expressing cells (e.g., PD-L1 positive tumor cells or immune cells).

  本文提供的 PD-L1 结合分子包含毒素或与毒素共轭，例如志贺毒素 A 亚基衍生的多肽。在某些实施方案中，PD-L1 结合分子具有细胞毒性。在某些实施方案中，PD-L1 结合分子能够将 CD8+ T 细胞表位传递给 PD-L1 阳性细胞内的 MHC 类分子。本文所述的PD-L1结合分子可用于选择性杀死特定细胞（如PD-L1阳性肿瘤细胞和/或免疫细胞）；选择性向特定细胞（如PD-L1阳性肿瘤细胞或免疫细胞）递送载体，以及作为治疗和/或诊断分子用于治疗和诊断各种疾病，包括涉及PD-L1表达细胞（如PD-L1阳性肿瘤细胞或免疫细胞）的癌症和肿瘤。
• Cardiac glycosides for treating muscle pain and spasm
  申请人：——

  公开号：US20030229029A1

  公开（公告）日：2003-12-11

  This invention provides methods of treating muscle spasm and/or pain by treatment with a cardiac glycoside or aglycone derivative. These methods are useful in treatment of conditions associated with muscle pain.

  本发明提供了用强心苷或苷元衍生物治疗肌肉痉挛和/或疼痛的方法。这些方法可用于治疗与肌肉疼痛相关的疾病。