基本情報
- CAS
2009-24-7- 標準SMILES
O=c1ccc2cc3ccoc3c(O)c2o1- InChIKey
JWVYQQGERKEAHW-UHFFFAOYSA-N- 分子式
- C11H6O4
- 平均分子量
- 202.16 g/mol
- 単同位体質量
- 202.02660867
概要
Xanthotoxol is an 8-hydroxyfurocoumarin.
名称と識別子
- 優先名称
- Xanthotoxol
- IUPAC
- 9-hydroxyfuro[3,2-g]chromen-7-one
- 現地名
- 9-ヒドロキシ-7H-フロ[3,2-g][1]ベンゾピラン-7-オン
- 英語名
- XANTHOTOXOL
- 分子式
- C11H6O4
- 分子量
- 202.16
名称と別名
名称をさらに表示
データベース識別子
- CAS
2009-24-7- PubChem CID
- 65090
- DTXSID
DTXSID50173910- ChEMBL
CHEMBL1192- ChEBI
CHEBI:15709- UNII
- 8RL486L8A5
- EC Number
- 217-923-1
- Nikkaji
- J7.847F
物性
構造計算による物性
- XLogP
- 1.6
- 極性表面積
- 59.7 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 0
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 312
実験および物理化学的性質
物理化学的性質
- 融点
- 250 °C · 250°C
- 沸点
- 428.1 · 428.1±45.0 °C(Predicted)
- 比重(密度)
- 1.526 · 1.526±0.06 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- DMSO(微量)、メタノール(微量)
- 外見
- 個体
- 酸解離定数(Pka)
- 5.74 · 5.74±0.20(Predicted)
- 色
- ライトベージュ~ダークブラウン
- 主な用途
- 食品および飲料
- InChI
- InChI=1S/C11H6O4/c12-8-2-1-6-5-7-3-4-14-10(7)9(13)11(6)15-8/h1-5,13H
- InChIKey
- JWVYQQGERKEAHW-UHFFFAOYSA-N
- SMILES
- C1(=O)OC2=C(O)C3OC=CC=3C=C2C=C1
- LogP
- 1.405 · 1.405 (est)
化学的性質
化学的特性Dark Brown Solid
安全と法規制
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 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
安全データ
- wgk
- WGK 3
- ridadr
- 2810
- hs_code
- 29329990
- risk_code
- 25
- safety_code
- 20-45-24/25
- Hazard Classifications
- Acute Tox. 4 OralSkin Sens. 1
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
応用分野
説明Xanthotoxol is a coumarin and a major component in C. monnieri that has diverse biological activities. It inhibits proliferation of HeLa and HepG2 cells in vitro (IC50s = 23.59 and 15.57 μM, respectively). Xanthotoxol increases histamine release from mast cells and decreases secretion of TNF-α, IL-4, and IL-1β from RBL-2H3 cells induced by DNP-human serum albumin (DNP-HSA). It is nematocidal against M. incognita (IC50 = 68 mg/L). In vivo, xanthotoxol inhibits predatory mouse and rat killing behavior in dogs and cats when administered at doses ranging from 3 to 100 mg/kg and 5 to 20 mg/kg, respectively. It reduces amphetamine-induced hypermobility in mice and hamsters. Xanthotoxol (5 and 10 mg/kg) reduces brain edema, neutrophil infiltration, blood-brain barrier disruption, production of IL-1β, TNF-α, IL-8, and nitric oxide (NO), and levels of intercellular adhesion molecule-1 (ICAM-1) and E-selectin in a rat model of focal cerebral ischemia.
使用Xanthotoxol is a hydroxylated psoralen that inhibits neutrophil infiltration and brain edema induced by focal cerebral ischemia-reperfusion injury in rats. A potentially useful antiarrhythmic agent. It has been show n to be effective in the prevention of ventricular fibrillation of mice induced by chloroform, of rats induced by calcium chloride, and in treatment of rat arrhythmia induced by aconitine. Recent stud ies show that it may also have antioxidant and anticancer activities.
上流・下流製品情報
上流原料
サプライヤー100 社
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