2-메톡시에스트론

2-Methoxyestrone

HCID 440624

기본 정보

CAS: 362-08-3
표준 SMILES: COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WHEUWNKSCXYKBU-QPWUGHHJSA-N
분자식: C19H24O3
평균 분자량: 300.4 g/mol

개요

2-methoxyestrone is a 17-oxo steroid that is estrone in which the hydrogen at position 2 has been replaced by a methoxy group. It has a role as a mouse metabolite and a human metabolite. It is a phenolic steroid, a 17-oxo steroid, a member of phenols, an aromatic ether, an alicyclic ketone and a 3-hydroxy steroid. It is functionally related to an estrone.

이름 및 식별자

우선 이름: 2-Methoxyestrone
IUPAC: (8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
현지명: 2-메톡시에스트론
영어명: 2-METHOXYESTRONE
분자식: C19H24O3
분자량: 300.39

이름 및 동의어

2-METHOXYESTRONE362-08-33-Hydroxy-2-methoxyestra-1,3,5(10)-trien-17-oneSJ5857RRL3(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-oneCHEBI:1189GSS-332-methoxy,3-hydroxy-estra-1,3,5(10)-trien-17-one(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta(a)phenanthren-17-oneRefChem:879062-MeOE12-OMeE1

이름 더 보기

2-메톡시에스트론C05299GSS 33Estrone Impurity 3DL-2-METHOXYESTRONEEstrone 2-Methoxy Impurity2-Methoxy-[13C,2H3]-estrone2-Methoxyestrone (Standard)2-Methoxyestrone, 10 mM in DMSO

2-MeE1(1S,10R,11S,15S)-5-hydroxy-4-methoxy-15-methyltetracyclo(8.7.0.02,7.011,15)heptadeca-2(7),3,5-trien-14-one206-645-62-Methoxy Estrone2-Hydroxyestrone 2-methyl etherEstrone, 2-methoxy-2-Methoxyestrone?2-Methoxy-3-hydroxyestra-1,3,5(10)-trien-17-one

데이터베이스 식별자

CAS: 362-08-3
PubChem CID: 440624
ChEMBL: CHEMBL425194
ChEBI: CHEBI:1189
UNII: SJ5857RRL3
EC Number: 206-645-6
Nikkaji: J101.999F

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 22
형식 전하: 0
복잡도: 462

실험 및 물리화학적 성질

Chemical ClassesBiological Agents -> Other Biomolecules

LipidsLipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C18 steroids (estrogens) and derivatives [ST0201]

Melting Point187.0 - 189.5 °C

Physical Description · 2건

Solid; [Sigma-Aldrich MSDS]

Solid

Collision Cross Section · 2건

184.55 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

183.9 Å² [M-H]-

물리화학적 성질

녹는점: 187 · 187.0-189.5 °C
끓는 점: 463.5 · 463.5±45.0 °C(Predicted)
밀도: 1.172 · 1.172±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: Chloroform: slightly soluble
산도 계수 (pKa): 10.27 · 10.27±0.40(Predicted)
물리적 상태: Solid
색상: White to off-white
생물학적 소스: synthetic
InChI: 1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1
InChIKey: WHEUWNKSCXYKBU-QPWUGHHJSA-N
SMILES: C[C@@]12[C@](CCC2=O)([H])[C@]3([H])CCC4=CC(O)=C(OC)C=C4[C@@]3([H])CC1

안전 및 규제

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

GHS 분류

GHS Classification · 4건

Warning

H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]

P203, P273, P280, P318, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazards SummaryMay cause irritation; Possible carcinogen; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesCarc. 2 (100%)

안전 데이터

wgk: 3
ridadr: UN3077 9/PG 3
risk_code: 40-50/53
hazard_code: Xn,N
safety_code: 22-36-61-60
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Carc. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Metabolism/Metabolites2-Methoxyestrone has known human metabolites that include (8R,9S,13S,14S)-2-Methoxy-13-methyl-3-[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Cellular LocationsExtracellular

Metabolite PathwaysEstrone Metabolism

응용 분야

용도2-Methoxyestrone is a endogenous estrogen metabolite. 2-Methoxyestrone detection can be used as a breast cancer biomarker and help assess the risk-factors for development of breast cancer.

공급사35 곳

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

盐城通铭生物科技有限公司15195160625 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]

추가 설명

정의ChEBI: A 17-oxo steroid that is estrone in which the hydrogen at position 2 is substituted by a methoxy group.

화합물 노트

불러오는 중…

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 362-08-3
표준 SMILES: COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WHEUWNKSCXYKBU-QPWUGHHJSA-N
분자식: C19H24O3
평균 분자량: 300.4 g/mol

개요