기본 정보
- CAS
2009-24-7- 표준 SMILES
O=c1ccc2cc3ccoc3c(O)c2o1- InChIKey
JWVYQQGERKEAHW-UHFFFAOYSA-N- 분자식
- C11H6O4
- 평균 분자량
- 202.16 g/mol
- 단동위원소 질량
- 202.02660867
개요
Xanthotoxol is an 8-hydroxyfurocoumarin.
이름 및 식별자
- 우선 이름
- Xanthotoxol
- IUPAC
- 9-hydroxyfuro[3,2-g]chromen-7-one
- 영어명
- XANTHOTOXOL
- 분자식
- C11H6O4
- 분자량
- 202.16
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
2009-24-7- PubChem CID
- 65090
- DTXSID
DTXSID50173910- ChEMBL
CHEMBL1192- ChEBI
CHEBI:15709- UNII
- 8RL486L8A5
- EC Number
- 217-923-1
- Nikkaji
- J7.847F
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 59.7 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 312
실험 및 물리화학적 성질
물리화학적 성질
- 녹는점
- 250 °C · 250°C
- 끓는 점
- 428.1 · 428.1±45.0 °C(Predicted)
- 밀도
- 1.526 · 1.526±0.06 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 5.74 · 5.74±0.20(Predicted)
- 색상
- 라이트 베이지부터 다크 브라운까지
- 주요 응용
- 음식 및 음료
- 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)
화학적 성질
Dark Brown Solid
안전 및 규제
GHS 분류
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.
유해성 정보
안전 데이터
- wgk
- WGK 3
- ridadr
- 2810
- HS 번호
- 29329990
- risk_code
- 25
- safety_code
- 20-45-24/25
- Hazard Classifications
- Acute Tox. 4 OralSkin Sens. 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
응용 분야
개요Xanthotoxol 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.
용도Xanthotoxol 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.
상·하류 제품 정보
상류 원료
공급사100 곳
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