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

CAS: 15183-37-6 Cat. No.: E336724 Fórmula: C₁₈H₂₄O₄ Peso molecular: 304.38 Número CE: 840-340-4

GRAU & PUREZA 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|Estetrol anhydrous|estetrol monohydrate|3,15alpha,16alpha,17beta-tetrahydroxyestra-1,3,5(10)-triene|estetrolum|Nextstellis (US); estetrol monohydrate + drospirenone|ESTETROL (ANHYDROUS) [USAN]|Estetrol [USAN]|oestetrol|estell|1,3,5(10)-estratrien-3,15alpha,16alpha,17beta-tetrol|(15alpha,16alpha,17beta)-estra-1(10),2,4-triene-3,15,16,17-tetrol|Estetrol (hydrous)|15alpha-hydroxyestriol|ESTETROL HYDRATE|Estra-1,3,5(10)-triene-3,15,16,17-tetrol, (15alpha,16alpha,17beta)-|Estetrol (anhydrous)|ESTETROL [INN]|(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|ESTRA-1,3,5(10)-TRIENE-3,15,16,17-TETROL, (15.ALPHA.,16.ALPHA.,17.BETA.)-|15.alpha.-hydroxyestriol|Estra-1,3,5(10)-triene-3,15 alpha,16alpha,17beta-tetrol'|Donesta|Estetrol (USAN)|E4|E-4|ESTETROL|ESTETROL (E4)|ESTRA-1,3,5(10)-TRIENE-3,15.ALPHA.,16.ALPHA.,17.BETA.-TETROL|Lydisilka (EMA); ; estetrol monohydrate + drospirenone

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

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.

Especificações

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 | Estetrol anhydrous | estetrol monohydrate | 3,15alpha,16alpha,17beta-tetrahydroxyestra-1,3,5(10)-triene | estetrolum | Nextstellis Show more

Especificações e pureza

Moligand™, ≥97%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

AGONIST

Mecanismo de ação

Estrogen receptor agonist

Pureza

≥97%

Propriedades do produto

ALogP

1.5

Nomes e identificadores

Pubchem Sid

504753350

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504753350

Sorrisos canónicos

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

SMILES isoméricas

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
    • Classe Steroids and steroid derivatives
      • Subclass Estrane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: 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
• Descrição: 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

Alvos associados (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

Alvos associados (não 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 ação

Propriedades químicas e físicas

• Solubilidade: Soluble in methanol, and acetone.
• Índice de refração: n20D1.65 (Predicted)
• Ponto de ebulição (°C): 491.94° C at 760 mmHg (Predicted)
• Ponto de fusão (°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