기본 정보
- CAS
607-80-7- 표준 SMILES
c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3c1ccc3c(c1)OCO3)OCO2- InChIKey
PEYUIKBAABKQKQ-AFHBHXEDSA-N- 분자식
- C20H18O6
- 평균 분자량
- 354.4 g/mol
- 단동위원소 질량
- 354.11033829
개요
(+)-sesamin is a lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 1,3-benzodioxole groups at positions 1 and 4 (the 1S,3aR,4S,6aR stereoisomer). Isolated from Cinnamomum camphora, it exhibits cytotoxic activity. It has a role as an antineoplastic agent, a neuroprotective agent and a plant metabolite. It is a lignan, a member of benzodioxoles and a furofuran.
이름 및 식별자
- 우선 이름
- Sesamin
- IUPAC
- 5-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
- 영어명
- Sesamin
- 분자식
- C20H18O6
- 분자량
- 354.35
이름 및 동의어
sesamin607-80-7FagarolSezamin(+)-Sesamind-SesaminD-(+)-SesaminCHEBI:66470NSC-36403S7946O4P765-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxoleDTXSID301030528
이름 더 보기
L-SesaminSesameP.E.FsesaminNSC 36403AI3-00811
1H,3H-Furo(3,4-c)furan, tetrahydro-1,4-bis(3,4-(methylenedioxy)phenyl)-, (1S,3aR,4S,6aR)-1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis-, (1S-(1alpha,3a alpha,4alpha,6a alpha))-epi-sesamin5-((3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-1,3-benzodioxoleRefChem:47774DTXCID701515609pseudocubebinEpisesamin
데이터베이스 식별자
- CAS
607-80-7、81602-22-4- PubChem CID
- 72307
- DTXSID
DTXSID301030528- ChEMBL
CHEMBL252915- ChEBI
CHEBI:66470- UNII
- FY3S29JVC9、S7946O4P76
물성
구조 계산 물성
- XLogP
- 2.7
- 극성 표면적
- 55.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 482
실험 및 물리화학적 성질
Melting Point123 - 124 °C
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 121 to · 121.0 to 125.0 °C
- 끓는 점
- 504.4 · 504.4±50.0 °C(Predicted)
- 밀도
- 1.385 · 1.385±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C
- 용해도
- DMSO에 용해됨(>25 mg/ml)
- 물리적 상태
- 수정 같은
- 색상
- 하얀색
- 생물학적 소스
- Sesamum indicum (sesame)
- Merck
- 14 · 14,8470
- 안정성
- 2 · 제공된 대로 구매일로부터 2년 동안 안정적입니다. DMSO 용액은 -20°C에서 최대 3개월 동안 보관할 수 있습니다.
- InChI
- InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2
- InChIKey
- PEYUIKBAABKQKQ-AFHBHXEDSA-N
- SMILES
- O1CC2C(C3=CC=C4OCOC4=C3)OCC2C1C1=CC=C2OCOC2=C1
- LogP
- 4.064 · 4.064 (est)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.
Warning
H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, 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.
유해성 정보
Regulatory InformationChemical: 1,3-Benzodioxole, 5,5'-(tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis-, [1S-(1.alpha.,3a.alpha.,4.alpha.,6a.alpha.)]-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Sens. 1 (33.3%)
안전 데이터
- wgk
- 3
- HS 번호
- 29329990
- safety_code
- 22-24/25
- Hazard Classifications
- Skin Sens. 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Substances used to lower plasma CHOLESTEROL levels.
Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS.
Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.
Cellular LocationsCytoplasm
응용 분야
용도Sesamin has been used:as a lignan to study its effects on the osteoblastic differentiation of rat bone marrow stromal cells (BMSCs) as a standard for the isolation of sesamin from sesame oil as an enterolignan to study its effects on the proliferation of estrogen-receptor (ER)-positive human breast cancer MCF-7 cells
일반 설명Sesamin is a fat-soluble furfuran lignan present in Sesamum indicumL seeds.
공급사100 곳
国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
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