基本情報
- CAS
177791-61-6- 標準SMILES
CC(C1=C(O)c2ccccc2C(=O)C1=O)C1=C(O)c2ccccc2C(=O)C1=O- InChIKey
MFQBALCZNOKWIP-UHFFFAOYSA-N- 分子式
- C22H14O6
- 平均分子量
- 374.3 g/mol
- 単同位体質量
- 374.07903816
概要
Impatienol is a hydroxy-1,4-naphthoquinone that is ethane in which one of the carbons is substituted by two 3-hydroxy-1,4-naphthoquinon-2-yl groups. It has a role as a metabolite, a cyclooxygenase 2 inhibitor, an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and an antipruritic drug. It is a conjugate acid of an impatienol(2-).
名称と識別子
- 優先名称
- Impatienol
- IUPAC
- 4-hydroxy-3-[1-(1-hydroxy-3,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,2-dione
名称と別名
impatienolNSC920734-hydroxy-3-[1-(1-hydroxy-3,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,2-dione2,2'-ethylenebis(3-hydroxy-1,4-naphthoquinone)2,2'-ethane-1,1-diylbis(3-hydroxy-1,4-naphthoquinone)NCIOpen2_009945SCHEMBL8011519CHEBI:72634DTXSID301226335177791-61-62,2'-ethylidenebis(3-hydroxy-1,4-naphthoquinone)Q27140033
名称をさらに表示
2,2a(2)-Ethylidenebis[3-hydroxy-1,4-naphthalenedione]2,2'-(1,1-Ethanediyl)bis(3-hydroxy-1,4-naphthalenedione)2,2'-(Ethane-1,1-diyl)bis(3-hydroxynaphthalene-1,4-dione)2-hydroxy-3-[1-(3-hydroxy-1,4-dioxo-2-naphthyl)ethyl]naphthalene-1,4-dione
データベース識別子
- CAS
177791-61-6- PubChem CID
- 260552
- DTXSID
DTXSID301226335- ChEMBL
CHEMBL310847- ChEBI
CHEBI:72634- Nikkaji
- J751.381J
物性
構造計算による物性
- XLogP
- 2
- 極性表面積
- 109 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 6
- 回転可能結合数
- 2
- 重原子数
- 28
- 形式電荷
- 0
- 複雑度
- 764
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…