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

CAS: 15183-37-6 Cat. No.: E336724 分子式: C₁₈H₂₄O₄ 分子量: 304.38 EC番号: 840-340-4

グレード＆純度 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

概要

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.

仕様

同義語

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 もっと見る

仕様と純度

Moligand™, ≥97%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

AGONIST

作用メカニズム

Estrogen receptor agonist

純度

≥97%

製品の性質

ALogP

1.5

名前と識別子

パブケム・シド

504753350

パブケム・シド・ウル

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

カノニカル・スマイル

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

異性体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

分子量

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
    • 分類 Steroids and steroid derivatives
      • Subclass Estrane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

関連ターゲット（非人間）

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in methanol, and acetone.
• 屈折率: n20D1.65 (Predicted)
• 沸点（°C）: 491.94° C at 760 mmHg (Predicted)
• 融点（°C）: 233-236° C
• 分子量: 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