Estetrol - Moligand™, ≥97% , Estrogen receptor agonist, CAS No.15183-37-6, Estrogen receptor agonist

CAS: 15183-37-6 Cat. No.: E336724 Peso molecular: 304.38 Número EC: 840-340-4

GRADE & PURITY Moligand™, ≥97%

Synonyms

estra-1,3,5(10)-triene-3,15alpha,16alpha,17beta-tetrol | Drovelis (EMA); ; estetrol monohydrate + drospirenone | ESTETROL [WHO-DD] | (14beta,15alpha,16alpha,17alpha)-Estra-1,3,5(10)-Triene-3,15,16,17-Tetrol | GTPL11591 | WHO 10439 | AT27982 | CHEBI:14277

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

A metabolite of Estradiol that is an estrogenic steroid synthesized exclusively by the fetal liver during human pregnancy and reaches the maternal circulation through the placenta.

Specifications

Sinónimos

estra-1, 3, 5(10)-triene-3, 15alpha, 16alpha, 17beta-tetrol | Drovelis (EMA); ; estetrol monohydrate + drospirenone | ESTETROL [WHO-DD] | (14beta, 15alpha, 16alpha, 17alpha)-Estra-1, 3, 5(10)-Triene-3, 15, 16, 17-Tetrol | GTPL11591 | WHO 10439 | AT27982 | CHEBI:14277

Especificaciones y pureza

Moligand™, ≥97%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

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

Grado

Moligand™

Tipo de acción

AGONIST

Mecanismo de acción

Estrogen receptor agonist

Pureza

≥97%

Propiedades del producto

• ALogP: 1.5

Nombres e identificadores

• Pubchem Sid: 504753350
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753350
• Sonrisas canónicas: CC12CCC3C(C1C(C(C2O)O)O)CCC4=C3C=CC(=C4)O
• IUPAC Name: (8R,9S,13S,14S,15R,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
• InChIKey: AJIPIJNNOJSSQC-NYLIRDPKSA-N
• INCHI: 1S/C18H24O4/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3/t12-,13-,14-,15-,16-,17+,18+/m1/s1
• Isómeros SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1[C@H]([C@H]([C@@H]2O)O)O)CCC4=C3C=CC(=C4)O
• Peso molecular: 304.38
• Reaxy-Rn: 38332589
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=38332589&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 16-alpha-hydroxysteroids Phenanthrenes and derivatives Tetralins 1-hydroxy-2-unsubstituted benzenoids Secondary alcohols Cyclic alcohols and derivatives Polyols Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Estrogen-skeleton - 3-hydroxysteroid - 15-hydroxysteroid - Hydroxysteroid - 16-alpha-hydroxysteroid - 16-hydroxysteroid - 17-hydroxysteroid - Phenanthrene - Tetralin - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Cyclic alcohol - Secondary alcohol - Polyol - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - 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: Not available

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 (2 Activities)

Discover Target: ESR1

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

ESR2 Tclin Estrogen receptor beta (2 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

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in methanol, and acetone.
• Índice de refracción: n20D1.65 (Predicted)
• Punto de ebullición (°C): 491.94° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 233-236° C
• Peso molecular: 304.400 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 304.167 Da
• Monoisotopic Mass: 304.167 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 441.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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. 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]