基本情報
- CAS
111393-97-6- 標準SMILES
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
CIMIDTVULPXVNY-KPSGJBCCSA-N- 分子式
- C34H42O21
- 平均分子量
- 786.7 g/mol
- 単同位体質量
- 786.22185834
名称と識別子
- 優先名称
- 5,7-Dihydroxy-2-(3-methoxy-4-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-phenyl)-3-(3,4,5-trihydroxy-6-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxymethyl)-tetrahydro-pyran-2-yloxy)-1-benzopyran-4-one
- IUPAC
- 5,7-dihydroxy-2-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
名称と別名
Isorhamnetin-3-O-rutinoside-4'-O-glucoside111393-97-65,7-Dihydroxy-2-(3-methoxy-4-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-phenyl)-3-(3,4,5-trihydroxy-6-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxymethyl)-tetrahydro-pyran-2-yloxy)-1-benzopyran-4-one5,7-Dihydroxy-2-[3-methoxy-4-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-phenyl]-3-[3,4,5-trihydroxy-6-(3,4,5-trihydroxy-6-methyl-tetrahydro-pyran-2-yloxymethyl)-tetrahydro-pyran-2-yloxy]-1-benzopyran-4-oneDTXSID009121394-(3-{[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl D-glucopyranoside4-(3-{[6-O-(6-Deoxyhexopyranosyl)hexopyranosyl]oxy}-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2-methoxyphenyl hexopyranoside5,7-dihydroxy-2-[3-methoxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
データベース識別子
物性
構造計算による物性
- XLogP
- -2.8
- 極性表面積
- 334 Ų
- 水素結合供与体数
- 12
- 水素結合受容体数
- 21
- 回転可能結合数
- 10
- 重原子数
- 55
- 形式電荷
- 0
- 複雑度
- 1,340
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