CAS 531-95-3|(-)-equol|(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol|(S)-3-(4-Hydroxyphenyl)chroman-7-ol|Equol|4',7-Isoflavandiol|(-)-Equol|3-(4-Hydroxy-phenyl)-chroman-7-ol|(S)-3,4-Dihy...

General Information

Structure

Molecular Formula

C₁₅H₁₄O₃

Molecular Mass

242.26986

Exact Mass

242.09429431

Charge

InChI

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

InChIKey

ADFCQWZHKCXPAJ-GFCCVEGCSA-N

Canonic Smiles

Oc1ccc(cc1)[C@H]1COc2c(C1)ccc(c2)O

Isomeric Smiles

C1[C@@H](Cc2ccc(cc2O1)O)c1ccc(cc1)O

Calculated Properties

JChem

Acid pKa

9.632071

H Acceptors

H Donor

LogD (pH = 5.5)

3.191646

LogD (pH = 7.4)

3.1891518

Log P

3.1916778

Molar Refractivity

68.9602

Polarizability

26.442783

Polar Surface Area

49.69

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

(-)-equol

Synonyms

(S)-3-(4-Hydroxyphenyl)chroman-7-olEquol4',7-Isoflavandiol(S)-Equol3-(4-Hydroxy-phenyl)-chroman-7-ol(-)-Equol(S)-3-(4-Hydroxy-phenyl)-chroman-7-ol(S)-(-)-4',7-Isoflavandiol(S)-3,4-Dihydro-3-(4-Hydroxyphenyl)-2H-1-benzopyran-7-ol

IUPAC name

(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

Names and Identifiers

Registration numbers

CAS Number

Wikipedia Title

CHEMBL

PubChem CID

Chemspider ID

KEGG ID

PubChem SID

MDL Number

Registration numbers

Properties

Product Information

Purity

95+%

Certificate of Analysis

Download link

Classification

Genuine Natural Compounds

Salt Data

Free Base

Physical Property

189-192°C

DMSO

Ethyl Acetate

White to Off-White Solid

Pharmacology Properties

progestogen Receptor

Estrogen

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Wikipedia

Equol

TRC

E593001

(S)-Equol and R-Equol are metabolites of the soy isoflavones Daidzein (D103500) and Genistein. Both have significant biological actions.

Molecule Details

References

PubChem Literature

From Data Sources

• Thigpen, J., et al.: Comp. Med., 53, 607 (1999)

• Yee, S., et al.: Food Chem. Toxicol., 46, 2713 (1999)

• Heinonen, S., et al.: Anal. Biochem., 274, 211 (1999)

• Setchell, K., et al.: J. Nutr., 132, 3577 (1999)

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC Traditional name

(-)-equol

Synonyms

IUPAC name

(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol

Registration numbers

CAS Number

Wikipedia Title

CHEMBL

PubChem CID

Chemspider ID

KEGG ID

PubChem SID

MDL Number

Molecule Details

Equol

E593001

(S)-Equol and R-Equol are metabolites of the soy isoflavones Daidzein (D103500) and Genistein. Both have significant biological actions.

References

PubChem Literature

From Data Sources

• Thigpen, J., et al.: Comp. Med., 53, 607 (1999)

• Yee, S., et al.: Food Chem. Toxicol., 46, 2713 (1999)

• Heinonen, S., et al.: Anal. Biochem., 274, 211 (1999)

• Setchell, K., et al.: J. Nutr., 132, 3577 (1999)

Bioactivity

PubChem BioAssay

Properties

Product Information

Purity

95+%

Certificate of Analysis

Download link

Classification

Genuine Natural Compounds

Salt Data

Free Base

Physical Property

189-192°C

DMSO

Ethyl Acetate

White to Off-White Solid

Pharmacology Properties

progestogen Receptor

Estrogen

Molecule

ID:70501