metabolite

Showing entry for Tetrahydrodaidzein

Identification

PhytoHub ID
PHUB002596
Name
Tetrahydrodaidzein
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-4,7-diol
InChI Key
YOSDNAMJVOLJKI-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H14O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-7,13,15-18H,8H2
SMILES
OC1C(COC2=CC(O)=CC=C12)C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.82e-01 g/l
LogS (ALOGPS)
-3.15
LogP (ALOGPS)
1.82
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
69.92
Refractivity
70.37689999999999
Polarizability
26.053047799782917
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.3011826075856727
pKa (strongest acidic)
9.322156502798963
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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