大豆甙元

Daidzein

HCID 5281708CAS 486-66-8
子结构检索查找相似结构

基本信息

标准SMILES
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
InChIKey
ZQSIJRDFPHDXIC-UHFFFAOYSA-N
分子式
C15H10O4
平均分子量
254.24 g/mol
单同位素质量
254.0579088

概述

Daidzein is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by an additional hydroxy group at position 4'. It has a role as an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor, an antineoplastic agent, an EC 3.2.1.20 (alpha-glucosidase) inhibitor, a plant metabolite and a phytoestrogen. It is a conjugate acid of a daidzein(1-).

名称与标识

首选名称
Daidzein
IUPAC
7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
中文名
大豆甙元
英文名
Daidzein
分子式
C15H10O4
分子量
254.24

名称与别名

daidzein486-66-84',7-DihydroxyisoflavoneDaidzeol7-hydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one7,4'-Dihydroxyisoflavone7-Hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one7-hydroxy-3-(4-hydroxyphenyl)chromen-4-oneDiadzein7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyroneDTXSID90223106287WC5J2L
展开更多名称
膽引大豆素異黃酮大豆黄酮大豆甙元黄豆苷元黄豆苷原大豆苷元大豆黃酮大豆黄素Daidzein 486-66-84’,7-dihydroxy-isoflavon4,7-Dihydroxyisoflavone(Daidzein)7-HYDROXY-3-(4-HYDROXY-PHENYL)-CHROMEN-4-ONEk251bGMP-5TatoinDaizeolK 251-6
DTXCID102310CHEBI:28197RefChem:5729207-635-44H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-Daidzein (Standard)MFCD000169544,7-Dihydroxyisoflavone

数据库标识

CAS
486-66-8
PubChem CID
5281708
DTXSID
DTXSID9022310
ChEMBL
CHEMBL8145
ChEBI
CHEBI:28197
UNII
6287WC5J2L
EC Number
207-635-4
Nikkaji
J6.014C

性质

结构计算性质

XLogP
2.5
极性表面积
66.8 Ų
氢键供体
2
氢键受体
4
可旋转键
1
重原子
19

实验与物化性质

DrugsPharmaceuticals -> Listed in ZINC15
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Isoflavonoids [PK1205]
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point323 °C
Physical DescriptionSolid
Collision Cross Section · 3 条

155.8 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID9022310]

162.33 Ų [M-H]- [CCS Type: DT; Method: stepped-field]

172 Ų [M+Na]+

物理化学性质

熔点
315 · 315-323°C (dec.)
沸点
317.45 °C · 317.45°C (rough estimate)
密度
1.1629 · 1.1629 (rough estimate)
折射率
1.43 · 1.4300 (estimate)
储存条件
2 · 2-8°C
溶解度
10 mg/mL · DMSO: 10 mg/mL

化学性质

来源于豆科植物大豆。

安全与法规

GHS分类

GHS Classification · 5 条

This chemical does not meet GHS hazard criteria for 3.7% (3 of 81) of reports.

Warning

H315 (95.1%): 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)

Aggregated GHS information provided per 81 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危害信息

Regulatory Information4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (95.1%)

毒理信息

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

安全数据

wgk
3
RTECS号
DJ3100040
危险等级
IRRITANT
存储类别
11 - Combustible Solids
安全说明
24-26-37/39
海关编码
29329990

化学与工业

药理信息

Metabolism/MetabolitesDaidzein has known human metabolites that include (2S,3S,4S,5R)-3,4,5-Trihydroxy-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid and Dihydrodazein.
MeSH Pharmacological ClassificationCompounds derived from plants, primarily ISOFLAVONES that mimic or modulate endogenous estrogens, usually by binding to ESTROGEN RECEPTORS.
Cellular LocationsMembrane

用途与制造

Uses · 1 条

Isoflavones compounds are found in a number of plants, but soybeans and soy products like tofu and textured vegetable protein are the primary food source. Equol represents the main active product of daidzein metabolism, produced via specific microflora in the gut.

应用领域 · 4 条

概述异黄酮化合物大豆苷元(daidzein,4’,7一二羟基异黄酮,以下简称D) 作为葛根和大豆的主要有效成分之一,具有明显的抗心律失常、抗缺氧缺血、 解痉挛、雌性激素川、促进骨细胞的形成和抑制癌细胞生长等作用.以D为原料 制成的片剂或胶囊主要用于治疗冠心病、脑血栓、脑梗塞和脑出血后遗症.亦 可用于高血压引起的颈项强痛、头痛、头晕及早期突发性耳聋.但由于D分子结 构的限制,水溶性和脂溶性都很差,导致在临床应用中存在一些弊端,如:生物利 用度不高,服用量大,制成的片剂或胶囊在体内吸收缓慢,7-14d才能显效.为了 改善D的溶解性,解决临床应用中存在的问题,国内外已研究报道的D衍生物就有 约50余种.以D为先导化合物,改造其化学结构,寻找生物活性强和利用度高的衍 生物是一个重要的课题[1].

用途能促进畜禽和鱼虾等动物的生长，对冠心病有辅助治疗作用

用途血管扩张药。

用途一种植物雌激素。

上下游产品信息

上游原料

试剂价格

HY-N0019 · 500mg
大豆甙元Daidzein — 450元
HY-N0019R · 25 mg
大豆甙元Daidzein (Standard) — 200元

供应商50 家

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
山西玉宁生物科技有限公司13623677056

相关反应

49 条
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