Khellin (HCID 3828)｜Huagongshe

개요

Khellin is a furanochrome in which the basic tricyclic skeleton is substituted at positions 4 and 9 with methoxy groups and at position 7 with a methyl group. A major constituent of the plant Ammi visnaga it is a herbal folk medicine used for various illnesses, its main effect being as a vasodilator. It has a role as a bronchodilator agent, a cardiovascular drug, a vasodilator agent and an anti-asthmatic agent. It is a furanochromone, an organic heterotricyclic compound and an oxacycle. It is functionally related to a 5H-furo[3,2-g]chromen-5-one.

이름 및 식별자

우선 이름: Khellin
IUPAC: 4,9-dimethoxy-7-methylfuro[3,2-g]chromen-5-one
영어명: KHELLIN
분자식: C14H12O5
분자량: 260.24

이름 및 동의어

khellin82-02-0VisamminViscardanKhelloydAmmivinKellinaKhellineKhellinumQuelina4,9-Dimethoxy-7-methyl-5H-furo(3,2-g)(1)benzopyran-5-oneDTXSID9045267

이름 더 보기

VISNAGINeskelnorkelKHELINkeloidchellinkelaminkelicor

4,9-Dimethoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one4,9-Dimethoxy-7-methyl-5-oxofuro(3,2-g)-1,2-chromenekelina5H-Furo[3,2-g][1]benzopyran-5-one, 4,9-dimethoxy-7-methyl-CHEBI:6133NSC-25509NSC-377445G117T0TJZ

데이터베이스 식별자

CAS: 82-02-0
PubChem CID: 3828
DTXSID: DTXSID9045267
ChEMBL: CHEMBL44746
ChEBI: CHEBI:6133
UNII: 5G117T0TJZ
EC Number: 201-392-8
Nikkaji: J24.827D

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 57.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 19
형식 전하: 0
복잡도: 405

실험 및 물리화학적 성질

LipidsPolyketides [PK] -> Aromatic polyketides [PK13] -> Benzopyranoids [PK1311]

Collision Cross Section151.6 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID9045267]

물리화학적 성질

녹는점: 150154 °C · 150154°C
끓는 점: 180200 °C0.05mm · 180200°C0.05mm Hg
밀도: 1.1954 · 1.1954 (rough estimate)
굴절률: 1.456 · 1.4560 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 수정 같은
색상: 연노랑
수용성: 247.2 g/L · 247.2g/L(25℃)
Merck: 14 · 14,5309
BRN: 263185 · 263185
주요 응용: 음식 및 음료
InChI: 1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
InChIKey: HSMPDPBYAYSOBC-UHFFFAOYSA-N
SMILES: COc1c2OC(C)=CC(=O)c2c(OC)c3ccoc13
LogP: 1.77 · 1.770 (est)
EPA: Khellin (82-02-0)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P280, P301+P316, P302+P352, P321, P330, P332+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

wgk: 3
rtecs: LV1050000
ridadr: UN 2811 6.1/PG 3
독성: LD50 in mice, rats (mg/kg): 30.6, 34.4 i.v.; 50.8, 68.8 orally (Busch)
HS 번호: 2932.99.7000
risk_code: 25-38-36/37/38-23/24/25
hazard_code: T
safety_code: 36/37/39-45-26
포장분류: III
위험 등급: 6.1(b)
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

Agents that cause an increase in the expansion of a bronchus or bronchial tubes.

Drugs used to cause dilation of the blood vessels.

응용 분야

용도Khellin has been used as a reference standard for supercritical fluid extraction of khellin from Ammi visnaga L. fruits to understand the various medicinal effects of γ-Pyrones by reversed phase HPLC method.

일반 설명Khellin, is reported to be an efficient drug for treating vitiligo when combined with ultraviolet A irradiation.