Identification

PhytoHub ID
PHUB001387
Name
Enterolactone
Synonyms
Not Available
CAS Number
Not Available
Average Mass
298.338
Monoisotopic Mass
298.12050906
Chemical Formula
C18H18O4
IUPAC Name
enterolactone
InChI Key
HVDGDHBAMCBBLR-PBHICJAKSA-N
InChI Identifier
InChI=1S/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+/m1/s1
SMILES
OC1=CC=CC(C[C@@H]2COC(=O)[C@H]2CC2=CC(O)=CC=C2)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
2.24e-02 g/l
LogS (ALOGPS)
-4.12
LogP (ALOGPS)
3.20
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)
-5.9640436366683405
pKa (strongest acidic)
9.163039070788626
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Precursor Taxonomy

PrecursorFamilyClassSub-class
SecoisolariciresinolPolyphenolsLignansNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Secoisolariciresinol Enterolactonehumanblood, urineC18H18O4298.12050906 Publications
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