α-Estradiol - Moligand™, 10mM in DMSO , CAS No.57-91-0

CAS: 57-91-0 Cat. No.: E424867 분자식: C₁₈H₂₄O₂ 분자량: 272.39 EC 번호: 200-354-8

등급 & 순도 Moligand™, 10mM in DMSO

Synonyms

CCRIS 7203 | Estra-1,3,5(10)-triene-3,17alpha-diol | NCGC00161666-02 | Alfatradiol;Epiestradiol;Epiestrol | LMST02010029 | Oestra-1,3,5(10)-triene-3,17alpha-diol | 17.alpha.-Estradiol | 17alpha-E2 | Alfatradiol | alpha-Estradiol, powder, >=98% (TLC) | Oes

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

Pharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards

사양

동의어

CCRIS 7203 | Estra-1,3,5(10)-triene-3,17alpha-diol | NCGC00161666-02 | Alfatradiol;Epiestradiol;Epiestrol | LMST02010029 | Oestra-1,3,5(10)-triene-3,17alpha-diol | 17.alpha.-Estradiol | 17alpha-E2 | Alfatradiol | alpha-Estradiol, powder, >=98% (TLC) | Oes

사양 및 순도

Moligand™, 10mM in DMSO

생화학 및 생리적 메커니즘

Endogenous estrogen receptor ligand (Kivalues are 0.2 and 1.2 nM for ERαand ERβreceptors respectively).β-Estradiolalso available.

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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등급

Moligand™

이름과 식별자

Pubchem Sid

528768819

정식 스마일

CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O

IUPAC Name

(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

InChIKey

VOXZDWNPVJITMN-SFFUCWETSA-N

INCHI

1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1

이성체 SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O

WGK 독일

3

RTECS

KG3750000

대체 CAS

57-91-0

NSC 번호

20293

MeSH 용어

alfatradiol

분자량

272.39

Reaxy-Rn

2055276

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2055276&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Steroids and steroid derivatives
      • Subclass Estrane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrogens and derivatives
• Alternative Parents: 3-hydroxysteroids 17-hydroxysteroids Phenanthrenes and derivatives Tetralins 1-hydroxy-2-unsubstituted benzenoids Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Estrogen-skeleton - 17-hydroxysteroid - Hydroxysteroid - 3-hydroxysteroid - Phenanthrene - Tetralin - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
• External Descriptors: C18 steroids (estrogens) and derivatives

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

관련 대상(인간)

ESR1 Tclin Estrogen receptor (1 Activities)

Discover Target: ESR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ESR2 Tclin Estrogen receptor beta (1 Activities)

Discover Target: ESR2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ESR2 Tclin Estrogen receptor beta (9272 Activities)

Discover Target: ESR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSD17B1 Tchem Estradiol 17-beta-dehydrogenase 1 (2224 Activities)

Discover Target: HSD17B1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MCF7 (126967 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSD17B7 Tchem 3-keto-steroid reductase (330 Activities)

Discover Target: HSD17B7

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GPER1 Tchem G-protein coupled estrogen receptor 1 (111 Activities)

Discover Target: GPER1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

UGT1A1 Tchem UDP-glucuronosyltransferase 1-1 (448 Activities)

Discover Target: UGT1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

관련 대상(비인간)

Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

Discover Target: Nr1i2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 특정 회전[α]: +46.0 to +52.0 deg(C=1, Dioxane)
• 녹는점(°C): 222.0 - 226.0 °C
• 분자량: 272.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 272.178 Da
• Monoisotopic Mass: 272.178 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 382.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1