Identification

PhytoHub ID
PHUB001386
Name
Enterodiol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
302.37
Monoisotopic Mass
302.151809188
Chemical Formula
C18H22O4
IUPAC Name
(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol
InChI Key
DWONJCNDULPHLV-MNSHXRSINA-N
InChI Identifier
InChI=1/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/s2
SMILES
OC[[email protected]](CC1=CC(O)=CC=C1)[[email protected]](CO)CC1=CC(O)=CC=C1
Structure

Calculated Properties

Solubility (ALOGPS)
Not Available
LogS (ALOGPS)
Not Available
LogP (ALOGPS)
Not Available
Hydrogen Acceptors
4
Hydrogen Donors
4
Rotatable Bond Count
7
Polar Surface Area
80.92
Refractivity
86.3606
Polarizability
32.783796183942016
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.603209181436301
pKa (strongest acidic)
9.793418141582793
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Polyphenols
Class
Lignans
Sub-class
Not Available

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 Enterodiolhumanblood, urinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC18H22O4302.151809188 Publications

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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