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(-)-alpha-Zearalenol

HCID 5284645
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
36455-71-7
표준 SMILES
C[C@H]1CCC[C@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey
FPQFYIAXQDXNOR-QDKLYSGJSA-N
분자식
C18H24O5
평균 분자량
320.4 g/mol
단동위원소 질량
320.16237386

개요

Alpha-Zearalenol is a macrolide.

이름 및 식별자

우선 이름
(-)-alpha-Zearalenol
IUPAC
(4S,8R,12E)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
영어명
ALPHA-ZEARALENOL
분자식
C18H24O5
분자량
320.38

이름 및 동의어

alpha-Zearalenol36455-72-8trans-Zearalenol59D4EVJ5KCDTXSID80224021H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10-octahydro-7,14,16-trihydroxy-3-methyl-, (3S,7R,11E)-(3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10-octahydro-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-Octahydro-7,14,16-trihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1-one(-)-alpha-ZearalenolRefChem:555962DTXCID802402
이름 더 보기
ZEARALENOLα-Zearalenolalfa-Zearalenol(3S,7R,11E)-trans-α-ZearalenolZearalenol, alpha-13C18-α-Zearalenolα-Zearalenol solution
6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-beta-resorcylic acid p-lactonecis-Zearalenolalpha zearalenol.alpha.-Zearalenol36455-71-7A-ZEARALENOLCHEBI:35065(3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one

물성

구조 계산 물성

XLogP
4
극성 표면적
87 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
5
회전 가능 결합 수
0
무거운 원자 수
23
형식 전하
0
복잡도
408

실험 및 물리화학적 성질

LipidsLipids -> Polyketides [PK] -> Phenolic lipids [PK15] -> Alkyl resorcinols and derivatives [PK1503]
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section173 Ų [M-H]- [CCS Type: TW; Method: calibrated with polyalanine]

물리화학적 성질

녹는점
158 · 158-161°C
끓는 점
599 · 599.0±50.0 °C(Predicted)
밀도
1.174 · 1.174±0.06 g/cm3(Predicted)
인화점
2 ℃ · 2℃
저장 조건
-20 °C · -20°C
용해도
20 mg/ml · ≤20mg/ml in ethanol;30mg/ml in DMSO;30mg/ml in dimethyl formamide
물리적 상태
결정질 고체
산도 계수 (pKa)
7.61 · 7.61±0.60(Predicted)
색상
White to off-white
안정성
흡습성
주요 응용
청소용품화장품음식 및 음료개인 위생 관리
InChI
InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Regulation (EC) No 178/2002 (amended)

Regulation (EC) No 178/2002 (amended)

Hazard Classes and CategoriesAcute Tox. 4 (50%)

독성 정보

Toxicity Summary · 1건

Mycotoxins, such as alpha-zearalenol (alpha-ZOL) and beta-zearalenol (beta-ZOL), as contaminants of animal food can impair fertility and can cause abnormal fetal development in farm animals. The addition of alpha- or beta-ZOL (7.5, 15 and 30 microM) to cultures stimulated with FSH (0.01 microg) or forskolin (10 microM) reduced progesterone synthesis and the levels of p450scc and 3beta-HSD transcripts in a dose-dependent manner (P<0.05). The enzymatic activity of 3beta-HSD and the abundance of p450scc protein were also reduced by these mycotoxins. The effects of mycotoxins on FSH receptor-dependent and receptor-independent pathways indicate that adenylate cyclase activity and/or regulatory pathways further downstream are targets of mycotoxin actions. The apparent dose-dependent reduction of p450scc and 3beta-HSD transcripts implies an effect of alpha- and beta-ZOL on transcriptional regulation of these enzymes. Testing the zearalenone derivatives, _- and _-ZOL, which is metabolised in the liver, as an examination of excretory products indicated a predominance of the _ epimer in pig and man. (A15419) Generally, alpha-zearalenol possess estrogenic potencies that are approximately 50% compared to that of E2, and their order of estrogenic potency (in both in vitro receptor competitive binding and in vivo induction of Vtg and Zr-proteins levels) is: alpha-zearalenol > beta-zearalenol. It has also been observed that mycotoxin alpha and beta zearalenol influence the apoptosis and proliferation of cultured granulosa cells from equine ovaries. (L2099) The mechanisms by which _-ZOL or _-ZOL mediates their cytotoxic effects appear to differ according to cell type and the exposed toxins. In evaluating the toxicity of _-ZOL and _-ZOL on RAW264.7 macrophages, _-ZOL not only more strongly reduced the viability of cells than did _-ZOL, but it also induced cell death mainly by apoptosis rather than necrosis. The zearalenone metabolites induced loss of mitochondrial membrane potential (MMP), mitochondrial changes in Bcl-2 and Bax proteins, and cytoplasmic release of cytochrome c and apoptosis-inducing factor (AIF). Use of an inhibitor specific to c-Jun N-terminal kinase (JNK), p38 kinase or p53, but not pan-caspase or caspase-8, decreased the toxin-induced generation of reactive oxygen species (ROS) and also attenuated the _-ZOL- or _-ZOL-induced decrease of cell viability. The activation of p53, JNK or p38 kinase by zearalenone metabolites is the main upstream signal required for the mitochondrial alteration of Bcl-2/Bax signaling pathways and intracellular ROS generation, while MMP loss and nuclear translocation of AIF are the critical downstream events for zearalenone metabolite-mediated apoptosis in macrophages. (A15420)

화학 및 산업

약리 정보

Cellular LocationsMembrane
응용 분야 · 2건

개요α-Zearalenol is a major hepatic metabolite of zearalenone , a mycotoxin produced by fungi in food and animal feeds. It is a less potent agonist of estrogen receptors than the parent compound. However, α-zearalenol has pronounced effects on uterotropic activity, sperm motility, and preimplantation embryonic development.

용도The major metabolites of Zearalenone

상·하류 제품 정보

상류 원료

Decanal, 5,9-bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (5S,9S)-제랄레논

하류 제품

BETA-ZEARALENOL

공급사44 곳

阿诺西(上海)生物技术有限公司400-1107768 15058188853 · [email protected]
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
艾吉析科技(上海)有限公司17717235263 · [email protected]

관련 반응

2건
반응 기록 만들기
HRID 972217 반응식
HRID 972217생성물로uspto-grants-1977_10
HRID 1415379 반응식
HRID 1415379생성물로uspto-grants-1977_01

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트

데이터베이스 식별자

CAS
36455-71-7、36455-72-8
PubChem CID
5284645
DTXSID
DTXSID8022402
ChEMBL
CHEMBL371463
ChEBI
CHEBI:35065
UNII
59D4EVJ5KC
EC Number
828-728-1
Nikkaji
J126.257B、J3.201.624C
InChIKey
FPQFYIAXQDXNOR-QDKLYSGJSA-N
SMILES
O1C(=O)C2=C(O)C=C(O)C=C2C=CCCC[C@@H](O)CCC[C@@H]1C |t:12|

화학적 성질

Off-White Solid

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

안전 데이터

wgk
3
ridadr
UN 1648 3 / PGII
HS 번호
29322090
risk_code
20/21/22-40-52/53-68/20/21/22-36-11-62-48/20-63-46-45
hazard_code
Xn,T,F
safety_code
36/37-61-16-45-53
F 고인화성물질
8
Hazard Classifications
Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
스토리지 클래스
3 - Flammable liquids
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