Identification

PhytoHub ID
PHUB001387
Name
Enterolactone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
298.338
Monoisotopic Mass
298.12050906
Chemical Formula
C18H18O4
IUPAC Name
(3S,4S)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one
InChI Key
HVDGDHBAMCBBLR-CAKDRYDPNA-N
InChI Identifier
InChI=1/C18H18O4/c19-15-5-1-3-12(8-15)7-14-11-22-18(21)17(14)10-13-4-2-6-16(20)9-13/h1-6,8-9,14,17,19-20H,7,10-11H2/t14-,17+/s2
SMILES
OC1=CC=CC(C[C@@H]2COC(=O)[[email protected]]2CC2=CC(O)=CC=C2)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
4
Polar Surface Area
66.76
Refractivity
82.70800000000001
Polarizability
30.942419359849175
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.964043636668341
pKa (strongest acidic)
9.163039070788626
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Lignan metabolites
Sub-class
Enterolignans

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
SecoisolariciresinolPolyphenolsLignansNot AvailableShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Secoisolariciresinol Enterolactonehumanblood, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC18H18O4298.12050906 Publications

Inter-Individual Variations Metabolism

No data on inter-individual variations available

Back