槲皮素 quercetin

概况
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物化性质
计算性质
分类
ADME
安全信息
SDS

概况

中文名称

槲皮素；栎精.槲皮黄素；栎精
英文名称

quercetin； quercetol； 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one； Quercetin； 2‐(3,4‐dihydroxyphenyl)‐3,5,7‐trihydroxy‐4H‐1‐benzopyran‐4‐one； 3,5,7-trihydroxy-2-(3',4'-dihydroxy-phenyl)-4H-1-benzopyran-4-one； [2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one]； 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4one
化学式

C15H10O7
分子量

302.23
分类属性

脂肪醇，酚，氧，多碳，类黄酮
类药性

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编码系统

CAS

117-39-5
MOL

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SMILES

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物化性质

物理描述 Physical Description

Quercetin appears as yellow needles or yellow powder. Converts to anhydrous form at 203-207°F. Alcoholic solutions taste very bitter. (NTP, 1992)
颜色/状态 Color Form

Yellow needles (dilute alcohol, +2 water)
沸点 Boiling Point

Sublimes (NTP, 1992)
熔点 Melting Point

316.5 °C
溶解度 Solubility

60 mg/L (at 16 °C)
蒸汽压力 Vapor Pressure

2.81X10-14 mm Hg at 25 °C (est)
分解 Decomposition

When heated to decomposition it emits acrid smoke and irritating fumes.
解离常数 Dissociation Constants

pKa1 = 7.17 (phenol); pKa2 = 8.26 (phenol); pKa3 = 10.13 (phenol); pKa4 = 12.30 (phenol); pKa5 = 13.11 (phenol) (est)
其他实验性质 Other Experimental Properties

Yellow needles from ethanol, dec 277-230 °C. Specific optical rotation: -83 deg at 20 °C/D (c = 0.2 in pyridine); UV max: 259, 364 nm (log epsilon 4.31, 4.39) /3-beta-Galactoside hemipentahydrate/
辛醇/水分配系数 LogP

log Kow = 1.48 (est)
碰撞截面 Collision Cross Section

166.7 Å² [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]

计算性质

辛醇/水分配系数 LogP

1.5
重原子数 Heavy atoms count

22
可旋转键数 Rotatable bond count

1
环数 Number of rings

3
sp3杂化的碳原子比例 Carbon bond saturation (Fsp3)

0
拓扑面积 Polar surface area (Å)

127
氢给体数 Hydrogen bond donors count

5
氢受体数 Hydrogen bond acceptors count

7

ADME

吸收、分配和排泄

代谢

吸收、分配和排泄

After oral administration of a single dose of 4 g quercetin to four male and two female volunteers, neither quercetin nor its conjugates was detected in the blood or urine during the first 24 hr; 53% of the dose was recovered in the feces within 72 hr. After a single intravenous injection of 100 mg quercetin to six volunteers, the blood plasma levels declined biphasically, with half-lives of 8.8 min and 2.4 hr; protein binding exceeded 98%. In the urine, 0.65% of the intravenous dose was excreted as unchanged quercetin and 7.4% as a conjugate within 9 hr; no further excretion occurred up to 24 hr ...

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Hazardous Substances Data Bank (HSDB)

代谢

When 14C-quercetin was administered orally to ACI rats, about 20% of the administered dose was absorbed from the digestive tract, more than 30% was decomposed to yield 14-CO2 & about 30% was excreted unchanged in feces..

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