基本情報
- CAS
120-08-1- 標準SMILES
COc1cc2ccc(=O)oc2cc1OC- InChIKey
GUAFOGOEJLSQBT-UHFFFAOYSA-N- 分子式
- C11H10O4
- 平均分子量
- 206.19 g/mol
- 単同位体質量
- 206.0579088
概要
Scoparone is a member of the class of coumarins that is esculetin in which the two hydroxy groups at positions 6 and 7 are replaced by methoxy groups. It is a major constituent of the Chinese herbal medicine Yin Chen Hao, and exhibits a variety of pharmacological activities such as anti-inflammatory, anti-allergic, and anti-tumor activities. It has a role as an antihypertensive agent, an antilipemic drug, an immunosuppressive agent, an anti-allergic agent, an anti-inflammatory agent and a plant metabolite. It is a member of coumarins and an aromatic ether. It is functionally related to an esculetin.
名称と識別子
- 優先名称
- Scoparone
- IUPAC
- 6,7-dimethoxychromen-2-one
- 現地名
- 6,7-ジメトキシクマリン
- 英語名
- SCOPARONE
- 分子式
- C11H10O4
- 分子量
- 206.19
名称と別名
Scoparone120-08-16,7-DIMETHOXYCOUMARIN6,7-DimethylesculetinEscoparoneScoparon6,7-Dimethoxy-2H-chromen-2-oneEsculetin dimethyl etherAesculetin dimethyl ether6,7-dimethoxychromen-2-oneScopoletin methyl ethero-Methylscopoletin
名称をさらに表示
6,7-ジメトキシクマリンエスクレチンジメチルエーテル6,7-ジメトキシ-2H-1-ベンゾピラン-2-オン6,7-ジメチルエスクレチンスコパロンエスコパロンジメチルエスクレチン標準品6,7-ジメトキシ-2H-クロメン-2-オンジメチルエスクレチンAKOS 236-43Scoparone-RMSCOPARONE(RG)DIMETHYLESCULETINDIMETHOXYCOUMARIN
6,7-Dimethoxy-2H-1-benzopyran-2-oneo-Methylisoscopoletino,o-Dimethylesculetin6,7-Dimethoxy-Coumarin6,7-Dimethoxybenzopyran-2-oneEsculetin 6,7-dimethyl etherH5841PDT4YDTXSID10152640
データベース識別子
- CAS
120-08-1
物性
構造計算による物性
- XLogP
- 1.9
- 極性表面積
- 44.8 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 2
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 274
実験および物理化学的性質
LogP2.45
Melting Point144 °C
Physical DescriptionSolid
物理化学的性質
- 融点
- 143 · 143-145 °C (lit.)
- 沸点
- 265.04 °C · 265.04°C (rough estimate)
- 比重(密度)
- 1.0858 · 1.0858 (rough estimate)
- 屈折率
- 1.4389 · 1.4389 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- 8.4 mg/mL · >8.4mg/mL in DMSO
- 外見
- Powder
- 色
- Light yellow to yellow
- Merck
- 13 · 13,8479
- 化粧品成分の機能
- 抗酸化物質
- InChI
- InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
- InChIKey
- GUAFOGOEJLSQBT-UHFFFAOYSA-N
- SMILES
- C1(=O)OC2=CC(OC)=C(OC)C=C2C=C1
- LogP
- 1.331 · 1.331 (est)
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
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesAcute Tox. 3 (100%)
安全データ
- wgk
- 3
- rtecs
- GN6550000
- ridadr
- 2811
- hs_code
- 29322090
- risk_code
- 23/24/25-36-22
- hazard_code
- Xn
- safety_code
- 27/28-36/37/39-45-26
- hazard_class
- 6.1(b)
- packing_group
- III
- Hazard Classifications
- Acute Tox. 3 OralEye Irrit. 2
- ストレージクラス
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
化学と産業
薬理情報
MeSH Pharmacological Classification
Agents used for the treatment or prevention of cardiac arrhythmias. They may affect the polarization-repolarization phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibers. Anti-arrhythmia agents are often classed into four main groups according to their mechanism of action: sodium channel blockade, beta-adrenergic blockade, repolarization prolongation, or calcium channel blockade.
Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS.
Gastrointestinal agents that stimulate the flow of bile into the duodenum (cholagogues) or stimulate the production of bile by the liver (choleretic).
Drugs used to cause dilation of the blood vessels.
Cellular LocationsCytoplasm
応用分野
解説またカワラヨモギ，ハマヨモギA.scoparia Waldst.et Kitam.ほか近縁の2種を生薬で茵陳蒿（いんちんこう）という。カワラヨモギは抗糸状菌活性のあるカピラリンcapillarinなどのアセチレン化合物および利胆有効成分カピラリシンcapillarisin，スコパロンscoparoneなどのクマリンおよびフラボン類を含む。利胆作用，胆汁分泌増強とともに，顕著な解熱および利尿作用がある。
用途生薬成分分析用
一般的な説明6,7-Dimethoxycoumarin inhibits the in vitro growth of Phytophthora citrophthora, Verticillium dahliae, Penicillium digitatum, P. italicum, Colletotrichum gloeosporioides, Diplodia natalensis and Hendersonula toruloidea. Determination and pharmacokinetic study of 6,7-dimethoxycoumarin in rat plasma after intragastric administration of different decoctions of Yinchenhao Tang by reversed-phase HPLC method with UV detection has been reported.
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