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(-) - (S) -Equol

CAT: 0931-T6491-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T6491-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
531-95-3
Target
Estrogen/progestogen Receptor, Estrogen Receptor/ERR, Endogenous Metabolite
Related Pathways
Metabolism, Endocrinology/Hormones
Purity
0.9961
Bioactivity
(-) - (S) -Equol (4',7-Dihydroxyisoflavan) is an orally bioavailable, non-steroidal estrogen naturally produced by the metabolism of the isoflavonoid daidzein by human intestinal microflora, with potential chemoprotective and estrogen receptor (ER) modulating activities. S-equol preferentially binds to and activates the beta isoform of ER in certain target tissues, while having an antagonistic effect in other tissues. This modulates the expression of ER-responsive genes in a tissue-specific manner. This agent may increase bone mineral density, affect vasomotor symptoms, and may decrease the proliferation rate of susceptible cancer cells. In addition, this agent interferes with the activity of enzymes involved in steroid biosynthesis. S-equol inhibits dihydrotestosterone (DHT) production and may inhibit the proliferation of androgen-driven prostate cancer. S-equol is the biologically active enantiomer while R-equol is essentially inactive and has a weak affinity for alpha-ER.
Smiles
OC=1C=C2C(C[C@H](CO2)C3=CC=C(O)C=C3)=CC1
Molecular Formula
C15H14O3
Molecular Weight
242.27
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Equol

Equol is a member of hydroxyisoflavans.

CAS Number531-95-3
PubChem CID91469
IUPAC Name(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Molecular FormulaC15H14O3
Molecular Weight242.27
XLogP3
Topological Polar Surface Area49.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count18
Formal Charge0
Complexity273
SMILES
C1[C@H](COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O
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
Chemical Structure
2D Structure
2D structure of Equol
CAS: 531-95-3
CID: 91469
Formula: C15H14O3
MW: 242.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight242.27
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass242.094294304
Monoisotopic Mass242.094294304
Topological Polar Surface Area49.7 Ų
Heavy Atom Count18
Formal Charge0
Complexity273
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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