(4S,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

• 分子结构分类: 有机化合物 - 生物碱及其衍生物 - 吗啡烷
• 英文名称: (4S,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one;(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
• 化学式: C34H36N2O7
• 分子量: 584.7
• InChiKey: AEALHEGYPHPMHJ-HSGHFQIYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.47
• 重原子数：
  43
• 可旋转键数：
  0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  120
• 氢给体数：
  3
• 氢受体数：
  9

文献信息

• BENZYLISOQUINOLINE ALKALOIDS (BIA) PRODUCING MICROBES, AND METHODS OF MAKING AND USING THE SAME
  申请人：The Board of Trustees of the Leland Stanford Junior University

  公开号：EP3553177A1

  公开（公告）日：2019-10-16

  Aspects of the invention include host cells that are engineered to produce benzylisoquinoline alkaloids (BIAs). The host cells include heterologous coding sequences for a variety of enzymes involved in synthetic pathways from starting compounds to BIAs of the host cell. Also provided are methods of producing the BIAs of interest by culturing the host cells under culture conditions that promote expression of enzymes encoded by the heterologous coding sequences of the host cells. Aspects of the invention further include compositions, e.g., host cells, starting compounds and kits, etc., that find use in methods of the invention.

  本发明的各个方面包括经改造可生产苄基异喹啉生物碱（BIAs）的宿主细胞。宿主细胞包括多种酶的异源编码序列，这些酶参与宿主细胞从起始化合物到 BIAs 的合成途径。本发明还提供了在促进宿主细胞异源编码序列所编码的酶的表达的培养条件下培养宿主细胞以生产所关注的 BIAs 的方法。本发明的各个方面还包括可用于本发明方法的组合物，如宿主细胞、起始化合物和试剂盒等。
• Benzylisoquinoline alkaloids (BIA) producing microbes, and methods of making and using the same
  申请人：The Board of Trustees of the Leland Stanford Junior University

  公开号：US10017799B2

  公开（公告）日：2018-07-10

  Aspects of the invention include host cells that are engineered to produce benzylisoquinoline alkaloids (BIAs). The host cells include heterologous coding sequences for a variety of enzymes involved in synthetic pathways from starting compounds to BIAs of the host cell. Also provided are methods of producing the BIAs of interest by culturing the host cells under culture conditions that promote expression of enzymes encoded by the heterologous coding sequences of the host cells. Aspects of the invention further include compositions, e.g., host cells, starting compounds and kits, etc., that find use in methods of the invention.

  本发明的各个方面包括经改造可生产苄基异喹啉生物碱（BIAs）的宿主细胞。宿主细胞包括多种酶的异源编码序列，这些酶参与宿主细胞从起始化合物到 BIAs 的合成途径。本发明还提供了在促进宿主细胞异源编码序列所编码的酶的表达的培养条件下培养宿主细胞以生产所关注的 BIAs 的方法。本发明的各个方面还包括可用于本发明方法的组合物，如宿主细胞、起始化合物和试剂盒等。
• Engineered benzylisoquinoline alkaloid epimerases and methods of producing benzylisoquinoline alkaloids
  申请人：Antheia, Inc.

  公开号：US10544420B2

  公开（公告）日：2020-01-28

  The present disclosure provides systems and methods for increasing production of an alkaloid product through the epimerization of a (S)-1-benzylisoquinoline alkaloid to a (R)-1-benyzlisoquinoline alkaloid via an engineered epimerase in an engineered host cell. A (S)-1-benzylisoquinoline alkaloid is contacted with said engineered epimerase. Contacting said (S)-1-benzylisoquinoline alkaloid with said engineered epimerase converts said (S)-1-benzylisoquinoline alkaloid to said (R)-1-benzylisoquinoline alkaloid.

  本公开提供了通过工程宿主细胞中的工程表聚酶将(S)-1-苄基异喹啉生物碱表聚为(R)-1-苄基异喹啉生物碱来提高生物碱产品产量的系统和方法。将(S)-1-苄基异喹啉生物碱与所述工程表聚酶接触。将所述(S)-1-苄基异喹啉生物碱与所述工程表聚酶接触，将所述(S)-1-苄基异喹啉生物碱转化为所述(R)-1-苄基异喹啉生物碱。
• Methods of producing nor-opioid and nal-opioid benzylisoquinoline alkaloids
  申请人：Antheia, Inc.

  公开号：US10738335B2

  公开（公告）日：2020-08-11

  A method of demethylizing an opioid to a nor-opioid is provided. The method comprises contacting an opioid with at least one enzyme. Contacting the opioid with the at least one enzyme converts the opioid to a nor-opioid. A method of converting a nor-opioid to a nal-opioid is provided. The method comprises contacting a nor-opioid with at least one enzyme. Contacting the nor-opioid with the at least one enzyme converts the nor-opioid to a nal-opioid.

  本发明提供了一种将阿片类药物去甲基化为非阿片类药物的方法。该方法包括将阿片类药物与至少一种酶接触。将阿片与至少一种酶接触可将阿片转化为去甲阿片。提供了一种将去甲阿片转化为正阿片的方法。该方法包括将去甲阿片与至少一种酶接触。将去甲阿片与至少一种酶接触可将去甲阿片转化为正阿片。
• METHODS OF PRODUCING EPIMERASES AND BENZYLISOQUINOLINE ALKALOIDS
  申请人：The Board of Trustees of The Leland Stanford Junior University

  公开号：EP3294865A1

  公开（公告）日：2018-03-21