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
enterolactone
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[[email protected]@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

Precursor Taxonomy

PrecursorFamilyClassSub-class
SecoisolariciresinolPolyphenolsLignansNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Secoisolariciresinol Enterolactonehumanblood, urinegut microbiota metaboliteC18H18O4298.12050906 Publications
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