Thunberginol F 7-O-Beta-D-Glucopyranoside
基本情報
- CAS
1311319-72-8- 標準SMILES
O=C1O/C(=C\c2ccc(O)c(O)c2)c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21- InChIKey
QJVBIFNWYBLVDD-APMKNHDFSA-N- 分子式
- C21H20O10
- 平均分子量
- 432.4 g/mol
- 単同位体質量
- 432.10564683
概要
Thunberginol F 7-O-beta-D-glucopyranoside is an isobenzofuranone that is thunberginol F attached to a beta-D-glucopyranosyl group at position 4 via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is a beta-D-glucoside, a member of catechols, a gamma-lactone, an isobenzofuranone and a monosaccharide derivative. It is functionally related to a thunberginol F.
名称と識別子
- 優先名称
- Thunberginol F 7-O-Beta-D-Glucopyranoside
- IUPAC
- (3Z)-3-[(3,4-dihydroxyphenyl)methylidene]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzofuran-1-one
名称と別名
thunberginol F 7-O-beta-D-glucopyranosideCHEBI:68125(1Z)-1-(3,4-Dihydroxybenzylidene)-3-oxo-1,3-dihydro-2-benzofuran-4-yl beta-D-glucopyranoside(3Z)-3-((3,4-dihydroxyphenyl)methylidene)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2-benzofuran-1-one(3Z)-3-[(3,4-dihydroxyphenyl)methylidene]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-benzofuran-1-oneRefChem:189827Thunberginol F 7-O-b-D-glucopyranosideThunberginol F 7-O-I2-D-glucopyranosideCHEMBL1813259Q27136617
データベース識別子
- CAS
1311319-72-8- PubChem CID
- 53359351
- ChEMBL
CHEMBL1813259- ChEBI
CHEBI:68125- Nikkaji
- J2.964.147A
物性
構造計算による物性
- XLogP
- 0.6
- 極性表面積
- 166 Ų
- 水素結合供与体数
- 6
- 水素結合受容体数
- 10
- 回転可能結合数
- 4
- 重原子数
- 31
- 形式電荷
- 0
- 複雑度
- 683
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