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
(-)-enterodiol
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

Precursor Taxonomy

PrecursorFamilyClassSub-class
SecoisolariciresinolPolyphenolsLignansNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Secoisolariciresinol Enterodiolhumanblood, urinegut microbiota metaboliteC18H22O4302.151809188 Publications
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