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

CAS: 531-95-3 Cat. No.: E129401 Peso molecular: 242.27 Número EC: 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

Sinónimos

(?)-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

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

(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

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.

Tipo de acción

AGONIST

Mecanismo de acción

Estrogen receptor beta agonist

Pureza

≥98%

Propiedades del producto

• ALogP: 3

Nombres e identificadores

• Pubchem Sid: 504756059
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756059
• Sonrisas canónicas: 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
• Isómeros SMILES: C1[C@H](COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O
• RTECS: DJ2887080
• CAS alternativo: 221054-79-1；94105-90-5
• Peso molecular: 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
    • Clase Isoflavonoids
      • Subclass Isoflavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

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

Escherichia coli (133304 Activities)

Explore this target

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

Bacillus subtilis (32866 Activities)

Explore this target

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)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 24.23, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 24.23, Max Conc. mM: 100
• Peso molecular: 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

Referencias

1. Zhou Lu, Yat-Tin Chan, Kenneth Ka-Hei Lo, Vincy Wing-Si Wong, Yuk-Fan Ng, Shi-Ying Li, Wing-Wa Ho, Man-Sau Wong, Danyue Zhao.  (2021)  Levels of polyphenols and phenolic metabolites in breast milk and their association with plant-based food intake in Hong Kong lactating women.  Food & Function,  12  (24): (12683-12695).  [PMID:34825914] [10.1039/D1FO02529E]