ChemFOnt: Showing chemical card for Epitheaflavic acid 3'-gallate (CFc000021481)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:13:18 UTC

Chemfont ID

CFc000021481

Molecule Identification

Common Name

Epitheaflavic acid 3'-gallate

Definition

Epitheaflavic acid 3'-gallate is found in tea. Epitheaflavic acid 3'-gallate is isolated from black tea Camellia sinensis.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Epitheaflavate 3'-gallate	Generator
Epitheaflavic acid 3'-gallic acid	Generator
1-[5,7-Dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylate	HMDB

Chemical Formula

C₂₈H₂₀O₁₄

Average Molecular Weight

580.45

Monoisotopic Molecular Weight

580.085305348

IUPAC Name

1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene-8-carboxylic acid

Traditional Name

4-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-1,2,8-trihydroxy-9-oxobenzo[7]annulene-6-carboxylic acid

CAS Registry Number

34218-97-8

SMILES

OC(=O)C1=CC2=C(C(O)=C(O)C=C2C2OC3=CC(O)=CC(O)=C3CC2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(=O)C(O)=C1

InChI Identifier

InChI=1S/C28H20O14/c29-11-5-15(30)14-8-21(42-28(40)10-3-16(31)23(35)17(32)4-10)26(41-20(14)6-11)13-7-19(34)25(37)22-12(13)1-9(27(38)39)2-18(33)24(22)36/h1-7,21,26,29-32,34-35,37H,8H2,(H,33,36)(H,38,39)

InChI Key

RQTWDINIJYBFNS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechin gallates. These are organic compounds containing a gallate moiety glycosidically linked to a catechin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechin gallates

Alternative Parents

Substituents

Catechin gallate
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
Galloyl ester
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Tropolone
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Tropone
Benzoyl
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Cyclic ketone
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0040610)
Cell membrane (HMDB: HMDB0040610)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040610)

Source

Exogenous

Exogenous (HMDB: HMDB0040610)

Food

Food (HMDB: HMDB0040610)

Tea

Endogenous

Plant

Plant (HMDB: HMDB0040610)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040610)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	2.61	ALOGPS
logP	3.69	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	251.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	142.81 m³·mol⁻¹	ChemAxon
Polarizability	54.76 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0040610

DrugBank ID

Not Available

Phenol Explorer Compound ID

142

FooDB ID

FDB020401

KNApSAcK ID

Not Available

Chemspider ID

35014971

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57524537

PDB ID

Not Available

ChEBI ID

172755

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Epitheaflavic acid 3'-gallate (CFc000021481)

MOL for CFc000021481 (Epitheaflavic acid 3'-gallate)

3D MOL for CFc000021481 (Epitheaflavic acid 3'-gallate)

3D SDF for CFc000021481 (Epitheaflavic acid 3'-gallate)

3D-SDF for CFc000021481 (Epitheaflavic acid 3'-gallate)

PDB for CFc000021481 (Epitheaflavic acid 3'-gallate)

3D PDB for CFc000021481 (Epitheaflavic acid 3'-gallate)

SMILES for CFc000021481 (Epitheaflavic acid 3'-gallate)

INCHI for CFc000021481 (Epitheaflavic acid 3'-gallate)

Structure for CFc000021481 (Epitheaflavic acid 3'-gallate)

3D Structure for CFc000021481 (Epitheaflavic acid 3'-gallate)