Identification

PhytoHub ID
PHUB001241
Name
(Epi)catechin
Systematic Name
(Epi)catechin
Synonyms
Not Available
CAS Number
Not Available
Average Mass
290.271
Monoisotopic Mass
290.079038171
Chemical Formula
C15H14O6
IUPAC Name
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
InChI Key
PFTAWBLQPZVEMU-UHFFFAOYNA-N
InChI Identifier
InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2
SMILES
OC1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
6.45e-01 g/l
LogS (ALOGPS)
-2.65
LogP (ALOGPS)
1.02
Hydrogen Acceptors
6
Hydrogen Donors
5
Rotatable Bond Count
1
Polar Surface Area
110.38000000000001
Refractivity
73.99970000000002
Polarizability
28.723499940658616
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.2897193322428566
pKa (strongest acidic)
9.004573813837975
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
Flavan-3-ols (parent and host metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
Procyanidin dimer B2PolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Procyanidin dimer B5PolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical
Cocoa Flavan-3-olsPolyphenolsFlavonoidsFlavan-3-olsShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Procyanidin dimer B2 (Epi)catechinhumanplasmaunknownNot AvailableNot AvailableNot AvailableC15H14O6290.079038171 Publications
Procyanidin dimer B5 (Epi)catechinhumanplasmahost metabolismNot AvailableNot AvailableNot AvailableC15H14O6290.079038171 Publications
Cocoa Flavan-3-ols (Epi)catechinhumanserum, urinehost metabolismNot AvailableNot Available<1%C15H14O6290.079038171 Detailed Intervention Studies Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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