ジヒドロダイゼイン
(+-)-Dihydrodaidzein
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基本情報
- CAS
17238-05-0- 標準SMILES
O=C1c2ccc(O)cc2OCC1c1ccc(O)cc1- InChIKey
JHYXBPPMXZIHKG-UHFFFAOYSA-N- 分子式
- C15H12O4
- 平均分子量
- 256.25 g/mol
- 単同位体質量
- 256.07355886
概要
Dihydrodaidzein is a hydroxyisoflavanone that is isoflavanone carrying two hydroxy substituents located at positions 4' and 7. It has a role as a metabolite.
名称と識別子
- 優先名称
- (+-)-Dihydrodaidzein
- IUPAC
- 7-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
- 現地名
- ジヒドロダイゼイン
- 英語名
- Dihydrodaidzein
- 分子式
- C15H12O4
- 分子量
- 256.25
名称と別名
dihydrodaidzein17238-05-07,4'-Dihydroxyisoflavanone(+-)-DihydrodaidzeinDTXSID70912308CHEBI:75842RefChem:546552DTXCID601341330Dihydro Daidzein7-hydroxy-3-(4-hydroxyphenyl)chroman-4-one(+/-)-DihydrodaidzeinDihydrodaidzein (keto)
名称をさらに表示
ジヒドロダイゼイン7-ヒドロキシ-3-(4-ヒドロキシフェニル)-4-クロマノンDihydrodaidzein>(±)-DihydrodaidzeinDIHYDRODAIDZEIN hplcDihydrodaidzein standardDihydrodaidzein, 10 mM in DMSO7-Hydroxy-3-(4-hydroxyphenyl)-4-chromanoneinhibit,Endogenous Metabolite,Dihydrodaidzein,Inhibitor
MFCD002104947-hydroxy-3-(4-hydroxyphenyl)-2,3-dihydrochromen-4-oneIsoflavanone, 4',7-dihydroxy-2,3-dihydro-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-Benzopyran-4-oneFT-06669484',7-dihydroxy-IsoflavanoneSCHEMBL131543orb1218639
データベース識別子
- CAS
17238-05-0- PubChem CID
- 176907
- DTXSID
DTXSID70912308- ChEBI
CHEBI:75842- EC Number
- 112-251-4
- Nikkaji
- J668.309F
物性
構造計算による物性補完中
- XLogP
- 2.4
- 極性表面積
- 66.8 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 1
- 重原子数
- 19
- 形式電荷
- 0
- 複雑度
- 335
実験および物理化学的性質
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Isoflavonoids [PK1205]
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point250 °C
Physical DescriptionSolid
物理化学的性質
- 融点
- 250 · 250-251°C
- 沸点
- 529.5 · 529.5±50.0 °C(Predicted)
- 比重(密度)
- 1.386 · 1.386±0.06 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · -20°C Freezer, Under Inert Atmosphere
- 溶解性
- 0.1 mg/ml · ≤0.1mg/ml in ethanol;30mg/ml in DMSO;10mg/ml in dimethyl formamide
- 酸解離定数(Pka)
- 7.71 · 7.71±0.40(Predicted)
- 外見
- powder to crystal
- 色
- Light orange to Yellow to Green
- 由来生物
- synthetic
- InChI
- 1S/C15H12O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,16-17H,8H2
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
安全データ
- wgk
- WGK 3
- hs_code
- 2932990090
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
Metabolism/MetabolitesDihydrodazein has known human metabolites that include Tetrahydrodaidzein and (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[[3-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxane-2-carboxylic acid.
Cellular LocationsMembrane
応用分野
使用Daidzein is an isoflavonoid phytoestrogenic compound found in soybeans, pea pods, clover, kudzu, and other legumes. Dihydrodaidzein is an active, estrogenic metabolite of daidzein. It has vasodilatory action on rat isolated aortic rings at 1 μg/ml. It stimulates the estrogen receptor-dependent growth of breast cancer MCF-7 cells at micromolar concentrations. Dihydrodaidzein is produced by the metabolism of daidzein in colonic bacteria and may be further metabolized to various bioactive compounds, including equol .
補足説明
定義ChEBI: A hydroxyisoflavanone that is isoflavanone carrying two hydroxy substituents located at positions 4' and 7.
関連反応
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