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

CAS: 15183-37-6 Cat. No.: E336724 Summenformel: C₁₈H₂₄O₄ Molekulargewicht: 304.38 EG-Nummer: 840-340-4

QUALITÄT & REINHEIT 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

Übersicht

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.

Spezifikationen

Synonyme

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

Spezifikationen & Reinheit

Moligand™, ≥97%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

AGONIST

Mechanismus der Wirkung

Estrogen receptor agonist

Reinheit

≥97%

Produkteigenschaften

ALogP

1.5

Namen und Kennungen

Pubchem Sid

504753350

Pubchem Sid Url

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

Kanonisches Lächeln

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

Isomere 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

Molekulargewicht

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
    • Klasse Steroids and steroid derivatives
      • Subclass Estrane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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

Zugehörige Ziele (nicht menschlich)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in methanol, and acetone.
• Brechungsindex: n20D1.65 (Predicted)
• Siedepunkt (°C): 491.94° C at 760 mmHg (Predicted)
• Schmelzpunkt (°C): 233-236° C
• Molekulargewicht: 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