基本情報
- CAS
81992-85-0- 標準SMILES
CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O- InChIKey
PEFASEPMJYRQBW-UHFFFAOYSA-N- 分子式
- C33H40O19
- 平均分子量
- 740.7 g/mol
- 単同位体質量
- 740.21637904
概要
Robinin has been reported in Astragalus cicer, Melilotus officinalis, and Equisetum with data available.
名称と識別子
- 優先名称
- 5-Hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
- IUPAC
- 5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
名称と別名
81992-85-0NSC9222Kaempferol, robinosideSCHEMBL241940DTXSID30871629AKOS002137985AKOS0216175125-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-oneAJ-738/211660415-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one7-[(6-Deoxyhexopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside
データベース識別子
- CAS
81992-85-0- PubChem CID
- 5351997
- DTXSID
DTXSID30871629
物性
構造計算による物性
- XLogP
- -2.2
- 極性表面積
- 304 Ų
- 水素結合供与体数
- 11
- 水素結合受容体数
- 19
- 回転可能結合数
- 8
- 重原子数
- 52
- 形式電荷
- 0
- 複雑度
- 1,260
関連反応
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