基本情報
- 標準SMILES
OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
LXBIFEVIBLOUGU-JGWLITMVSA-N- 分子式
- C6H13NO4
- 平均分子量
- 163.17 g/mol
- 単同位体質量
- 163.0844579
概要
Duvoglustat is an optically active form of 2-(hydroxymethyl)piperidine-3,4,5-triol having 2R,3R,4R,5S-configuration. It has a role as a hypoglycemic agent, a hepatoprotective agent, an anti-HIV agent, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an anti-obesity agent, a plant metabolite and a bacterial metabolite. It is a piperidine alkaloid and a 2-(hydroxymethyl)piperidine-3,4,5-triol.
名称と識別子
- 優先名称
- Deoxynojirimycin
- IUPAC
- (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol
名称と別名
19130-96-2DUVOGLUSTATdeoxynojirimycinMoranolin1,5-Dideoxy-1,5-imino-D-glucitolD-1-deoxynojirimycin1 DeoxynojirimycinNojirimycin, 1-deoxy-BAY-h-55955-Amino-1,5-dideoxy-D-glucopyranose1,5-dideoxy-1,5-imino-FZ56898FLE
名称をさらに表示
CHEBI:44369DTXSID701726473,4,5-Piperidinetriol, 2-(hydroxymethyl)-, (2R-(2alpha,3beta,4alpha,5beta))-duvoglustatumRefChem:388743DTXCID4095138606-239-21-DEOXYNOJIRIMYCIN
データベース識別子
- CAS
19130-96-2- PubChem CID
- 29435
- DTXSID
DTXSID70172647- ChEMBL
CHEMBL307429- ChEBI
CHEBI:44369- UNII
- FZ56898FLE
- EC Number
- 606-239-2
- Nikkaji
- J261.805B
物性
構造計算による物性
- XLogP
- -2.3
- 極性表面積
- 93 Ų
- 水素結合供与体数
- 5
- 水素結合受容体数
- 5
- 回転可能結合数
- 1
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 132
実験および物理化学的性質
Drugs
Pharmaceuticals -> Listed in ZINC15
Pharmaceuticals -> Antibiotics
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 96% (24 of 25) of all reports.
Not Classified
Aggregated GHS information provided per 25 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory Information
Status: Active Update: 17-10-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8108
3,4,5-Piperidinetriol, 2-(hydroxymethyl)-, (2R,3R,4R,5S)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
関連反応
12 件
関連ノート
読み込み中…