metabolite

Showing entry for 5-Hydroxyequol

Identification

PhytoHub ID
PHUB002597
Name
5-Hydroxyequol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
258.273
Monoisotopic Mass
258.089208931
Chemical Formula
C15H14O4
IUPAC Name
3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-5,7-diol
InChI Key
QUQOSUMQYPIQFW-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H14O4/c16-11-3-1-9(2-4-11)10-5-13-14(18)6-12(17)7-15(13)19-8-10/h1-4,6-7,10,16-18H,5,8H2
SMILES
OC1=CC=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.79e-02 g/l
LogS (ALOGPS)
-3.47
LogP (ALOGPS)
2.18
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
69.92
Refractivity
70.9411
Polarizability
27.09878231324695
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.865608198141828
pKa (strongest acidic)
9.42712506530985
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
Flavonoid metabolites
Sub-class
Isoflavones (parent, host and microbial metabolites)

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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