1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol
metabolite

Showing entry for 1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol

Identification

PhytoHub ID
PHUB001044
Name
1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-ol
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
292.287
Monoisotopic Mass
292.094688235
Chemical Formula
C15H16O6
IUPAC Name
2-[3-(3,4-dihydroxyphenyl)-2-hydroxypropyl]benzene-1,3,5-triol
InChI Key
DZAUWHJDUNRCTF-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H16O6/c16-9(3-8-1-2-12(18)15(21)4-8)5-11-13(19)6-10(17)7-14(11)20/h1-2,4,6-7,9,16-21H,3,5H2
SMILES
OC(CC1=CC(O)=C(O)C=C1)CC1=C(O)C=C(O)C=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.28e-01 g/l
LogS (ALOGPS)
-2.95
LogP (ALOGPS)
0.83
Hydrogen Acceptors
6
Hydrogen Donors
6
Rotatable Bond Count
4
Polar Surface Area
121.38000000000001
Refractivity
76.5712
Polarizability
28.66089047609266
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.816716023247702
pKa (strongest acidic)
9.081731763458784
Number of Rings
2
Rule of Five
No
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
Phenylvalerolactones and phenylvaleric acids

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
(-)-EpicatechinPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Procyanidin dimer B2PolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
(-)-EpicatechinAlmondNuts PublicationsShow
(-)-EpicatechinAppleFruit, Pomes PublicationsShow
Procyanidin dimer B2AppleFruit, Pomes PublicationsShow
(-)-EpicatechinApple ciderBeverages, Alcoholic PublicationsShow
Procyanidin dimer B2Apple ciderBeverages, Alcoholic PublicationsShow
(-)-EpicatechinApple juiceBeverages, Non-alcoholic PublicationsShow
Procyanidin dimer B2Apple juiceBeverages, Non-alcoholic PublicationsShow
(-)-EpicatechinApricotFruit, Drupes PublicationsShow
Procyanidin dimer B2ApricotFruit, Drupes PublicationsShow
(-)-EpicatechinBeerBeverages, Alcoholic PublicationsShow
(-)-EpicatechinBlack teaTeas and herbal teas PublicationsShow
Procyanidin dimer B2Black teaTeas and herbal teas PublicationsShow
(-)-EpicatechinBlackberryFruit, Berries PublicationsShow
Procyanidin dimer B2BlackberryFruit, Berries PublicationsShow
(-)-EpicatechinBroad beanPulses and beans PublicationsShow
(-)-EpicatechinChocolateCocoa and cocoa products PublicationsShow
(-)-EpicatechinCiderBeverages, Alcoholic PublicationsShow
(-)-EpicatechinCocoaCocoa and cocoa products PublicationsShow
Procyanidin dimer B2CocoaCocoa and cocoa products PublicationsShow
(-)-EpicatechinCocoa beanCocoa and cocoa products PublicationsShow
Procyanidin dimer B2Cocoa beanCocoa and cocoa products PublicationsShow
(-)-EpicatechinCocoa powderCocoa and cocoa products PublicationsShow
(-)-EpicatechinCommon chokecherryFruit, Drupes PublicationsShow
(-)-EpicatechinCommon walnutNuts PublicationsShow
(-)-EpicatechinEuropean cranberryFruit, Berries PublicationsShow
(-)-EpicatechinEuropean plumFruit, Drupes PublicationsShow
(-)-EpicatechinGrapeFruit, Berries PublicationsShow
(-)-EpicatechinGreen teaTeas and herbal teasShow
Procyanidin dimer B2Green teaTeas and herbal teas PublicationsShow
(-)-EpicatechinPeachFruit, Drupes PublicationsShow
(-)-EpicatechinPearFruit, Pomes PublicationsShow
(-)-EpicatechinPomegranateFruit, Tropical fruits PublicationsShow
(-)-EpicatechinStrawberryFruit, Berries PublicationsShow
(-)-EpicatechinSweet cherryFruit, Drupes PublicationsShow
(-)-EpicatechinTeaTeas and herbal teas PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
(-)-Epicatechin 1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-olin vitro (human)Not Availablegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC15H16O6292.094688235 Publications
Procyanidin dimer B2 1-(3',4'-Dihydroxyphenyl)-3-(2'',4'',6''-trihydroxyphenyl)propan-2-olin vitro (human)Not Availablegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC15H16O6292.094688235 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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