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

CAS: 531-95-3 Cat. No.: E129401 분자식: C₁₅H₁₄O₃ 분자량: 242.27 EC 번호: 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

동의어

(?)-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

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

(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

애플리케이션

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

AGONIST

작동 메커니즘

Estrogen receptor beta agonist

순수함

≥98%

제품 특성

ALogP

3

이름과 식별자

Pubchem Sid

504756059

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

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

RTECS

DJ2887080

대체 CAS

221054-79-1；94105-90-5

분자량

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
    • 분류 Isoflavonoids
      • Subclass Isoflavans

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

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

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 24.23, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 24.23, Max Conc. mM: 100
• 분자량: 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