基本情報
- CAS
47858-32-2- 標準SMILES
COc1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c2c1=O- InChIKey
XEHNPVYZNPRTMA-GZKNRDGBSA-N- 分子式
- C28H32O17
- 平均分子量
- 640.5 g/mol
- 単同位体質量
- 640.16394955
概要
3-O-methylquercetin 7-O-beta-glucopyranosyl-4'-O-beta-D-glucopyranoside is a glycosyloxyflavone that is 3-O-methylquercetin attached to beta-D-glucopyranosyl residues at positions 7 and 4' respectively via glycosidic linkages. It has been isolated from Ophioglossum pedunculosum. It has a role as a plant metabolite. It is a beta-D-glucoside, a monomethoxyflavone, a dihydroxyflavone and a glycosyloxyflavone. It is functionally related to a 3',4',5,7-tetrahydroxy-3-methoxyflavone.
名称と識別子
- 優先名称
- 3-O-methylquercetin 7-O-beta-glucopyranosyl-4'-O-beta-D-glucopyranoside
- IUPAC
- 5-hydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
- 英語名
- 3-O-methylquercetin 7-O-beta-glucopyranosyl-4'-O-beta-D-glucopyranoside
- 分子式
- C28H32O17
- 分子量
- 640.55
名称と別名
47858-32-23-O-Methylquercetin 4',7-di-|A-D-glucopyranoside3-O-methylquercetin 7-O-beta-glucopyranosyl-4'-O-beta-D-glucopyranosideorb1941424CHEMBL1773610CHEBI:67938DTXSID401107180HY-N117933-O-METHYLQUERCETIN 7-O-BETA-D-GLUCOPYRANOSYL-4'-O-BETA-D-GLUCOPYRANOSIDECS-0851562G89049T83347
名称をさらに表示
3-O-Methylquercetin 4',7-di-β-D-glucopyranoside3-O-Methylquercetin 7-O-β-D-glucopyranosyl-4′-O-β-D-glucopyranoside4H-1-Benzopyran-4-one, 7-(β-D-glucopyranosyloxy)-2-[4-(β-D-glucopyranosyloxy)-3-hydroxyphenyl]-5-hydroxy-3-methoxy-
3-O-Methylquercetin 4',7-di--D-glucopyranoside3-O-Methylquercetin 4',7-di-|?-D-glucopyranosideQ271364134-[7-(beta-D-Glucopyranosyloxy)-5-hydroxy-3-methoxy-4-oxo-4H-chromen-2-yl]-2-hydroxyphenyl beta-D-glucopyranoside7-(I(2)-D-Glucopyranosyloxy)-2-[4-(I(2)-D-glucopyranosyloxy)-3-hydroxyphenyl]-5-hydroxy-3-methoxy-4H-1-benzopyran-4-one
データベース識別子
物性
構造計算による物性
- XLogP
- -1.1
- 極性表面積
- 275 Ų
- 水素結合供与体数
- 10
- 水素結合受容体数
- 17
- 回転可能結合数
- 8
- 重原子数
- 45
- 形式電荷
- 0
- 複雑度
- 1,060
物理化学的性質
- 沸点
- 1018 · 1018.0±65.0 °C(Predicted)
- 比重(密度)
- 1.79 · 1.79±0.1 g/cm3(Predicted)
- 酸解離定数(Pka)
- 5.91 · 5.91±0.40(Predicted)
化学と産業
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