기본 정보
- CAS
481-39-0- 표준 SMILES
O=C1C=CC(=O)c2c(O)cccc21- InChIKey
KQPYUDDGWXQXHS-UHFFFAOYSA-N- 분자식
- C10H6O3
- 평균 분자량
- 174.15 g/mol
- 단동위원소 질량
- 174.03169405
개요
Juglone is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogen at position 5 has been replaced by a hydroxy group. A plant-derived 1,4-naphthoquinone with confirmed antibacterial and antitumor activities. It has a role as a geroprotector, a herbicide and a reactive oxygen species generator.
이름 및 식별자
- 우선 이름
- Juglone
- IUPAC
- 5-hydroxynaphthalene-1,4-dione
- 현지명
- 저글론
- 영어명
- 5-Hydroxy-1,4-naphthalenedione
- 분자식
- C10H6O3
- 분자량
- 174.15
이름 및 동의어
juglone481-39-05-Hydroxy-1,4-naphthalenedione5-Hydroxy-1,4-naphthoquinone5-Hydroxynaphthalene-1,4-dioneRegianinNucin8-Hydroxy-1,4-naphthoquinoneC.I. Natural Brown 7C.I. 75500W6Q80SK9L6DTXSID0031504
이름 더 보기
5-히드록시-1,4-나프토퀴논져그론저글론IuglonYuglonJuglaneJugnlon
CHEBI:15794NSC-153189NSC-622948RefChem:792551DTXCID8011504207-567-5JuglonAkhnot
데이터베이스 식별자
- CAS
481-39-0- PubChem CID
- 3806
- DTXSID
DTXSID0031504- ChEMBL
CHEMBL43612- ChEBI
CHEBI:15794- UNII
- W6Q80SK9L6
- EC Number
- 207-567-5
- Nikkaji
- J5.777K
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 54.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 280
실험 및 물리화학적 성질
SpringerMaterials PropertiesChemical shift
LogP
1.92
1.92
Melting Point155 °C
Physical DescriptionSolid
Collision Cross Section
131.2 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
130.8 Ų [M-H]-
물리화학적 성질
- 녹는점
- 161 · 161-163 °C (lit.)
- 끓는 점
- 265.11 °C · 265.11°C (rough estimate)
- 밀도
- 1.2346 · 1.2346 (rough estimate)
- 굴절률
- 1.5036 · 1.5036 (estimate)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 10 mg/ml; · DMSO: 10 mg/ml; Ethanol: 10 mg/ml
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- 6.59 · 6.59±0.20(Predicted)
- 색상
- 주황색에서 갈색으로
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 79 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information1,4-Naphthalenedione, 5-hydroxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 3 (100%)
안전 데이터
- wgk
- 3
- rtecs
- QJ5775000
- ridadr
- UN 2811 6.1/PG 3
- 독성
- LD50 oral in rat: 112mg/kg
- HS 번호
- 29146990
- risk_code
- 25-36/37/38
- hazard_code
- T
- safety_code
- 22-26-36/37/39-45-37/39-28A
- 포장분류
- III
- 위험 등급
- 6.1
- Hazard Classifications
- Acute Tox. 3 Oral
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Substances that inhibit or prevent the proliferation of NEOPLASMS.
Substances that are toxic to cells; they may be involved in immunity or may be contained in venoms. These are distinguished from CYTOSTATIC AGENTS in degree of effect. Some of them are used as CYTOTOXIC ANTIBIOTICS. The mechanism of action of many of these are as ALKYLATING AGENTS or MITOSIS MODULATORS.
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Substances capable of inhibiting, retarding or arresting the process of fermentation, acidification or other deterioration of foods.
Cellular LocationsCytoplasm
응용 분야
개요Juglone (5-hydroxynapthoquinone), is found in the leaves and other parts of walnut, hickory and pecan (1,2). Juglone is synthesized from isochorismic acid (a product of the shikimic acid pathway) and 2-oxo-glutaric acid (3). In plant tissue juglone exists as a free compound or as a glycoside (3,4). Action of a glucosidase releases 1,4,5-trihydroxynapthalene, which is then oxidized to juglone (3,4).
용도antineoplastic, antifungal, antioxidant, Pin 1 inhibitor
일반 설명This substance is a primary reference substance with assigned absolute purity (considering chromatographic purity, water, residual solvents, inorganic impurities). The exact value can be found on the certificate. Produced by PhytoLab GmbH & Co. KG
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