ChemFOnt: Showing chemical card for Degalloyl theasinensin F (CFc000281928)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:48 UTC

Chemfont ID

CFc000281928

Molecule Identification

Common Name

Degalloyl theasinensin F

Definition

Degalloyl theasinensin f is a member of the class of compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety. Degalloyl theasinensin f is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Degalloyl theasinensin f can be found in tea, which makes degalloyl theasinensin f a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₀H₂₆O₁₃

Average Molecular Weight

594.5196

Monoisotopic Molecular Weight

594.137340918

IUPAC Name

(2R,3R)-2-(4,5-dihydroxy-2-{2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}phenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

(2R,3R)-2-(4,5-dihydroxy-2-{2,3,4-trihydroxy-6-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}phenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

CAS Registry Number

None

SMILES

O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C=C1C1=C(C=C(O)C(O)=C1O)[C@H]1OC3=C(C[C@H]1O)C(O)=CC(O)=C3)C=C(O)C=C2O

InChI Identifier

InChI=1S/C30H26O13/c31-10-1-17(33)14-7-22(38)29(42-24(14)3-10)13-6-20(36)19(35)5-12(13)26-16(9-21(37)27(40)28(26)41)30-23(39)8-15-18(34)2-11(32)4-25(15)43-30/h1-6,9,22-23,29-41H,7-8H2/t22-,23-,29-,30-/m1/s1

InChI Key

KHLNJXULHHYAOM-IIJZBOQJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epigallocatechins. Epigallocatechins are compounds containing epigallocatechin or a derivative. Epigallocatechin is a flavan-3-ol containing a benzopyran-3,5,7-triol linked to a 3,4,5-hydroxyphenyl moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Epigallocatechins

Alternative Parents

Substituents

Epigallocatechin
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
3-hydroxyflavonoid
3'-hydroxyflavonoid
Biphenol
Biphenyl
1-benzopyran
Benzopyran
Chromane
Pyrogallol derivative
Benzenetriol
Catechol
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302412)

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	2.03	ALOGPS
logP	2.96	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.43	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	240.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	149.06 m³·mol⁻¹	ChemAxon
Polarizability	57.76 Å³	ChemAxon
Number of Rings	6	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

HMDB0302412

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004457

KNApSAcK ID

Not Available

Chemspider ID

10258897

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14080130

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Degalloyl theasinensin F (CFc000281928)

MOL for CFc000281928 (Degalloyl theasinensin F)

3D MOL for CFc000281928 (Degalloyl theasinensin F)

3D SDF for CFc000281928 (Degalloyl theasinensin F)

3D-SDF for CFc000281928 (Degalloyl theasinensin F)

PDB for CFc000281928 (Degalloyl theasinensin F)

3D PDB for CFc000281928 (Degalloyl theasinensin F)

SMILES for CFc000281928 (Degalloyl theasinensin F)

INCHI for CFc000281928 (Degalloyl theasinensin F)

Structure for CFc000281928 (Degalloyl theasinensin F)

3D Structure for CFc000281928 (Degalloyl theasinensin F)