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

CAS: 57-91-0 Cat. No.: E424867 Peso molecular: 272.39 Número EC: 200-354-8

GRADE & PURITY 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

Descripción general

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

Specifications

Sinónimos

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

Especificaciones y pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos y fisiológicos

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

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O
• WGK Alemania: 3
• RTECS: KG3750000
• CAS alternativo: 57-91-0
• Número NSC: 20293
• Términos de entrada MeSH: alfatradiol
• Peso molecular: 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
    • Clase Steroids and steroid derivatives
      • Subclass Estrane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Rotación específica [α]: +46.0 to +52.0 deg(C=1, Dioxane)
• Punto de fusión (°C): 222.0 - 226.0 °C
• Peso molecular: 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

Referencias

1. Yanqun Yang, Yipeng Huang, Zhuqiang Wu, Rui Shi, Zhengyi Chen, Guihua Ruan.  (2022)  Porous capillary monolithic column coupled with ultrahigh performance liquid chromatography-tandem mass spectrometry for fast and effective separation and determination of estrogens.  ANALYTICA CHIMICA ACTA,      [PMID:36089309] [10.1016/j.aca.2022.340270]

2. Xianze Wang, Zhongmou Liu, Zhian Ying, Mingxin Huo, Wu Yang.  (2018)  Adsorption of Trace Estrogens in Ultrapure and Wastewater Treatment Plant Effluent by Magnetic Graphene Oxide.  International Journal of Environmental Research and Public Health,  15  (7): (1454).  [PMID:29996530] [10.3390/ijerph15071454]

3. Hailong Peng, Mei Luo, Hua Xiong, Ningxiang Yu, Fangjian Ning, Jieping Fan, Zheling Zeng, Jinhua Li, Lingxin Chen.  (2016)  Preparation of photonic-magnetic responsive molecularly imprinted microspheres and their application to fast and selective extraction of 17β-estradiol.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:27000739] [10.1016/j.chroma.2016.03.003]

4. Fangjian Ning, Hailong Peng, Jinhua Li, Lingxin Chen, Hua Xiong.  (2014)  Molecularly Imprinted Polymer on Magnetic Graphene Oxide for Fast and Selective Extraction of 17β-Estradiol.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:25017481] [10.1021/jf501845w]

5. Cheng Yang, Yanmei Shi, Lixin Li, Zhihong Chen, Di Zhao, Weixia Zhu, Kai Hu.  (2024)  Facile preparation of novel magnetic metal-organic frameworks/Ti3C2Tx composite for efficiently removal of bisphenol A from water samples.  JOURNAL OF INDUSTRIAL AND ENGINEERING CHEMISTRY,      [PMID:] [10.1016/j.jiec.2024.05.054]

6. Yingchao Liu, Jiahui Bai, Xiaoxia Dong, Yuqi Cao, Mingmai Bao, Yingjie Lu, Hui Zeng, Lixing Zhan, Yinlong Guo.  (2024)  Online Charge-Generation Derivatization by Electrochemical Radical Cations of Thianthrene: Mass Spectrometry Imaging of Estrogens in Biological Tissues.  ANALYTICAL CHEMISTRY,      [PMID:39031066] [10.1021/acs.analchem.4c02086]

7. Xian Liu, Like Chen, Yang Yang, Liping Xu, Junyong Sun, Tian Gan.  (2022)  MXene−reinforced octahedral PtCu nanocages with boosted electrocatalytic performance towards endocrine disrupting pollutants sensing.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:36137886] [10.1016/j.jhazmat.2022.130000]

8. Zhang Qianchun, Wang Yutong, Yang Bingnian, Bao Linchun, Wu Yun, Wang Xingyi.  (2022)  Development of an Efficient Solid-Phase Microextraction Monolithic Column for the Analysis of Estrogens in Human Urine and Serum Samples.  CHROMATOGRAPHIA,  85  (8): (733-741).  [PMID:] [10.1007/s10337-022-04178-4]

9. Wang Bing, Yuan Huanxiang, Zhu Chunlei, Yang Qiong, Lv Fengting, Liu Libing, Wang Shu.  (2012)  Polymer-drug conjugates for intracellar molecule-targeted photoinduced inactivation of protein and growth inhibition of cancer cells.  Scientific Reports,  2  (1): (1-8).  [PMID:23097688] [10.1038/srep00766]

10. Xiaoxiao Wang, Huachun Liu, Zhian Sun, Shanwen Zhao, Yanqiang Zhou, Jianmin Li, Tianpei Cai, Bolin Gong.  (2020)  Monodisperse restricted access material with molecularly imprinted surface for selective solid-phase extraction of 17β-estradiol from milk.  JOURNAL OF SEPARATION SCIENCE,  43  (17): (3520-3533).  [PMID:32579267] [10.1002/jssc.202000449]