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27740-01-8 分子结构
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(2S,3S,4S,5R,6S)-6-{[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase编号:129421
分子式:C21H18O12
平均质量:462.36042
单一同位素质量:462.07982602
SMILES和InChIs

SMILES:
O=c1cc(oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12)c1ccc(O)cc1
Canonical SMILES:
OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
InChIKey:
DJSISFGPUUYILV-ZFORQUDYSA-N

引用这个纪录

CBID:129421 http://www.chembase.cn/molecule-129421.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(2S,3S,4S,5R,6S)-6-{[5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC传统名
scutellarin
别名
Breviscapine
Breviscapin
Scutellarein-7-glucuronide
Scutellarein-7beta-D-glucuronide
Scutellarein-7beta-D-glucuronoside
Scutellarein-7-O-beta-D-glucuronide
7-(β-D-glucopyranuronosyloxy)-5,6-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Scutellarin
5,6-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl-β-D-glucopyranosiduronic acid hydrate
7-(β-D-Glucopyranuronosyloxy)-5,6-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one hydrate
Scutellarein-7-O-β-D-glucuronide
Scutellarin hydrate
5,6-Dihydroxy-2-(p-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl β-D-Glucopyranosiduronic Acid
4',5,6,7-Tetrahydroxyflavone 7-β-D-Glucopyranuronoside
Scutellarein 7-O-β-D-Glucuronide
Scutellarein 7-β-D-Glucuronoside
Scutellarin B
5,6-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl-β-D-glucopyranosiduronic acid
7-(β-D-Glucopyranuronosyloxy)-5,6-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Scutellarin
CAS号
27740-01-8
MDL号
MFCD01861503
Beilstein号
71779
PubChem SID
162223715
PubChem CID
185617
CHEMBL
487805
Chemspider ID
161366
维基百科标题
Scutellarin

数据来源

数据来源

所有数据来源 商品来源 非商品来源

理论计算性质

理论计算性质

JChem
Acid pKa 2.6182313  质子受体 12 
质子供体 LogD (pH = 5.5) -2.3393724 
LogD (pH = 7.4) -3.091061  Log P 0.45533025 
摩尔折射率 106.9066 cm3 极化性 41.499382 Å3
极化表面积 203.44 Å2 可自由旋转的化学键
里宾斯基五规则 false 

分子性质

分子性质

理化性质 安全信息 产品相关信息 生物活性(PubChem)
溶解度
DMSO: ≥10 mg/mL expand 查看数据来源
外观
yellow powder expand 查看数据来源
保存条件
desiccated expand 查看数据来源
MSDS下载
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
下载链接 expand 查看数据来源
德国WGK号
3 expand 查看数据来源
半数致死量
1314 mg/kg (mouse, intravenous) expand 查看数据来源
保存温度
2-8°C expand 查看数据来源
纯度
≥98% (HPLC) expand 查看数据来源
≥98.0% (HPLC) expand 查看数据来源
级别
analytical standard expand 查看数据来源
质检报告
下载链接 expand 查看数据来源
有效期
(limited shelf life, expiry date on the label) expand 查看数据来源
Empirical Formula (Hill Notation)
C21H18O12 expand 查看数据来源
C21H18O12 · xH2O expand 查看数据来源

详细说明

详细说明

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich -  SML0014 external link
Biochem/physiol Actions
Scutellarin is a flavonoid that exhibits a number of cardio- and neuro-protective effects. Scutellarin inhibits p38 activity, ERK phosphorylation, and TGF-β expression and fibrosis in a rat myocardial infarct model. In a cerebral ischemia-reperfusion model, the compound reduced infarct volume and neurological deficits by increasing eNOS expression while inhibiting the induction of iNOS.
Sigma Aldrich -  73577 external link
Biochem/physiol Actions
Scutellarin is a flavonoid that exhibits a number of cardio- and neuro-protective effects. Scutellarin inhibits p38 activity, ERK phosphorylation, and TGF-β expression and fibrosis in a rat myocardial infarct model. In a cerebral ischemia-reperfusion model, the compound reduced infarct volume and neurological deficits by increasing eNOS expression while inhibiting the induction of iNOS.
Toronto Research Chemicals -  S201900 external link
Scutellarin is an active flavonoid component from the medical plant Erigeron breviscapus (Vant) Hand-Mazz. Scutellarin is used as a micrpcirculation promoter for the treatment of cardio-cerebrovascular diseases. Studies suggest that Scutellarin has anti-c

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Gao, C. et al.: Drug Metab. Dispos., 39, 2034 (2011)
  • Chan, J.Y. et al.: Anticancer Res., 29, 3043 (2011)
  • Wang, C.-Z. et al.: Phytomedicine, 17, 63 (2011)
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专利

专利

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