precursor

Showing entry for (-)-Epigallocatechin

Identification

PhytoHub ID
PHUB000264
Name
(-)-Epigallocatechin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
306.27
Monoisotopic Mass
306.073952791
Chemical Formula
C15H14O7
IUPAC Name
(3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
InChI Key
XMOCLSLCDHWDHP-KEKZHRQWSA-N
InChI Identifier
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15?/m1/s1
SMILES
O[[email protected]@H]1CC2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.71e-01 g/l
LogS (ALOGPS)
-2.55
LogP (ALOGPS)
0.71
Hydrogen Acceptors
7
Hydrogen Donors
6
Rotatable Bond Count
1
Polar Surface Area
130.61
Refractivity
75.98060000000001
Polarizability
29.74314582504151
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.294998430960741
pKa (strongest acidic)
8.728532640650023
Number of Rings
3
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavans
Direct Parent Name
Epigallocatechins
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Benzene and substituted derivatives", "Hydrocarbon derivatives", "Oxacyclic compounds", "Polyols", "Pyrogallols and derivatives", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alcohol", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzopyran", "Chromane", "Epigallocatechin", "Ether", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Polyol", "Pyrogallol derivative", "Secondary alcohol"]

Spectra from Online Resources

Record IDSourceDescriptionView
ML000101MassBankLC-ESI-ITFT Spectrum - 50 % (nominal), unspecifiedView Spectra
ML000151MassBankLC-ESI-ITFT Spectrum - 50 % (nominal), unspecifiedView Spectra
OUF00224MassBankGC-EI-TOF Spectrum - -, unspecifiedView Spectra

Food Sources

NameGroup
AlmondNuts PublicationsShow
ApricotFruit, Drupes PublicationsShow
Black teaTeas and herbal teas PublicationsShow
Green teaTeas and herbal teas PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
(-)-Epigallocatechin (Epi)gallocatechin O-glucuronidehumanileal fluid, plasma, urineNot AvailableNot AvailableNot AvailableNot AvailableC21H22O13482.3982119 Publications
(-)-Epigallocatechin (Epi)gallocatechin O-sulfatehumanileal fluid, urineNot AvailableNot AvailableNot AvailableNot AvailableC15H14O10S386.3346571 Publications
(-)-Epigallocatechin 4'-O-methyl(epi)gallocatechin O-glucuronidehumanileal fluid, plasma, urineNot AvailableNot AvailableNot AvailableNot AvailableC22H24O13496.4252007 Publications
(-)-Epigallocatechin 4'-O-Methyl(epi)gallocatechin O-sulfatehumanileal fluid, plasma, urineNot AvailableNot AvailableNot AvailableNot AvailableC16H16O10S400.3616459 Publications
(-)-Epigallocatechin 5-(3’,4’,5’-trihydroxyphenyl)-gamma-valerolactonehumanNot Availablegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC11H12O5224.068473486 Publications

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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