Equol - ≥98% , Estrogen receptor beta agonist, CAS No.531-95-3, Estrogen receptor beta agonist

CAS: 531-95-3 Cat. No.: E129401 Formule: C₁₅H₁₄O₃ Poids moléculaire: 242.27 Numéro CE: 208-522-2

GRADE & PURITY ≥98%

Synonyms

(?)-Equol | BDBM50410528 | EQUOL [INCI] | SCHEMBL43647 | (-)-Equol | CHEBI:34741 | A829437 | (4-methoxyphenyl)-piperidin-4-ylmethanone;hydrochloride | (S)-3-(4-Hydroxyphenyl)chroman-7-ol | CCG-266891 | (S)-3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

(?)-Equol | BDBM50410528 | EQUOL [INCI] | SCHEMBL43647 | (-)-Equol | CHEBI:34741 | A829437 | (4-methoxyphenyl)-piperidin-4-ylmethanone;hydrochloride | (S)-3-(4-Hydroxyphenyl)chroman-7-ol | CCG-266891 | (S)-3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

(S)-Equol is an estrogen receptor beta (ERβ) agonist, formed in some people by intestinal bacteria from the soy phytoestrogen daidzein. (S)-Equol has approximately 13-fold higher affinity for human ERβ over ERα and an EC50 value of 65nM for ERβ compared t

Application

S-Equol has been used: as an estrogen receptor β (ERβ) agonist to study its effects on adipogenesis in mouse fibroblast cells. as a standard to study the effect of high dietary fats on S-equol metabolism and prostate carcinogenesis in the transgenic adeno

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

AGONIST

Mécanisme d'action

Estrogen receptor beta agonist

Pureté

≥98%

Propriétés du produit

ALogP

3

Noms et identifiants

Pubchem Sid

504756059

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756059

Sourires canoniques

C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O

IUPAC Name

(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol

InChIKey

ADFCQWZHKCXPAJ-GFCCVEGCSA-N

INCHI

1S/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1

Isomères SMILES

C1[C@H](COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O

RTECS

DJ2887080

CAS alternatif

221054-79-1；94105-90-5

Poids moléculaire

242.27

Reaxy-Rn

87753

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=87753&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Isoflavonoids
      • Subclass Isoflavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Isoflavonoids
• Subclass: Isoflavans
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoflavanols
• Alternative Parents: Hydroxyisoflavonoids 1-benzopyrans Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Benzene and substituted derivatives Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Hydroxyisoflavonoid - Isoflavanol - Chromane - Benzopyran - 1-benzopyran - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Ether - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton.
• External Descriptors: isoflavans - Isoflavanes

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

Cibles associées (humaines)

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

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

Cibles associées (non humaines)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Escherichia coli (133304 Activities)

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Bacillus subtilis (32866 Activities)

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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

Plasma (328 Activities)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 24.23, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 24.23, Max Conc. mM: 100
• Poids moléculaire: 242.270 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 242.094 Da
• Monoisotopic Mass: 242.094 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 273.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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