기본 정보
- CAS
490-91-5- 표준 SMILES
CC1=CC(=O)C(C(C)C)=CC1=O- InChIKey
KEQHJBNSCLWCAE-UHFFFAOYSA-N- 분자식
- C10H12O2
- 평균 분자량
- 164.2 g/mol
- 단동위원소 질량
- 164.08372962
개요
Thymoquinone is a member of the class of 1,4-benzoquinones that is 1,4-bezoquinone in which the hydrogens at positions 2 and 5 are replaced by methyl and isopropyl groups, respectively. It is a natural compound isolated from Nigella sativa which has demonstrated promising chemotherapeutic activity. It has a role as an antioxidant, an antidepressant, an antineoplastic agent, an adjuvant, an anti-inflammatory agent, a plant metabolite and a cardioprotective agent.
이름 및 식별자
- 우선 이름
- Thymoquinone
- IUPAC
- 2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
- 영어명
- THYMOQUINONE
- 분자식
- C10H12O2
- 분자량
- 164.2
이름 및 동의어
Thymoquinone490-91-5Thymoquinonp-Cymene-2,5-dionep-Mentha-3,6-diene-2,5-dione2-Isopropyl-5-methylbenzoquinone2,5-CYCLOHEXADIENE-1,4-DIONE, 2-METHYL-5-(1-METHYLETHYL)-2-Isopropyl-5-methyl-p-benzoquinone2-methyl-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione2-Methyl-5-isopropyl-p-benzoquinone2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dioneNSC-2228
이름 더 보기
5-ISOPROPYL-2-METHYL-1,4-BENZOQUINONENSC 2228thymolquinoneAURORA KA-6714Semen NigellaeNigellae Semen。Thymoquinone,99%Thymoquinone >
O60IE26NUFDTXSID9060079CHEBI:113532RefChem:6310DTXCID1040661207-721-12-Isopropyl-5-methyl-1,4-benzoquinone2-Isopropyl-5-methylcyclohexa-2,5-diene-1,4-dione
데이터베이스 식별자
- CAS
490-91-5- PubChem CID
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 34.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 293
실험 및 물리화학적 성질
LogP
2.20
2.2
Boiling Point230.00 to 232.00 °C. @ 760.00 mm Hg
Melting Point44 - 45 °C
Physical DescriptionSolid
Collision Cross Section138.66 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 45 · 45-47 °C(lit.)
- 끓는 점
- 230 · 230-232 °C(lit.)
- 밀도
- 1.0326 · 1.0326 (rough estimate)
- 굴절률
- 1.5155 · 1.5155 (estimate)
- 인화점
- 219 °F · 219 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- Chloroform (Slightly, Heated), Ethanol (Slightly), Methanol (Slightly)
- 물리적 상태
- 고체
- 색상
- 연한 주황색에서 진한 노란색까지
- 안정성
- 감광성
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GU5330000
- HS 번호
- 29146990
- risk_code
- 22-36/37/38
- hazard_code
- Xn
- safety_code
- 26-36
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Mechanism of Action
Thymoquinone is a natural compound with widespread protective effects, including anti-oxidative, anti-inflammatory, immunomodulatory, anti-cancer, and anti-microbial. It is able to induce apoptosis, regulate pro- and anti- apopotitic genes, and inhibit cancer metastasis through JNK and p38 activation. Its anti-inflammatory effects are attributed to its inhibition of inflammatory cytokines and processes, including pathways associated with 5-LO, COX, and PGD2.
Cellular LocationsCytoplasm
용도 및 제조
General Manufacturing Information2,5-Cyclohexadiene-1,4-dione, 2-methyl-5-(1-methylethyl)-: ACTIVE
응용 분야
개요Thymoquinone is an allergen In different cedar species.
상·하류 제품 정보
상류 원료
공급사100 곳
陕西文迪生物科技有限公司17391978915 · [email protected]
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