ChemFOnt: Showing chemical card for Prodelphinidin C (CFc000336170)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:29:09 UTC

Chemfont ID

CFc000336170

Molecule Identification

Common Name

Prodelphinidin C

Definition

Epigallocatechin-(4beta->8)-catechin is a member of the class of compounds known as biflavonoids and polyflavonoids. Biflavonoids and polyflavonoids are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Epigallocatechin-(4beta->8)-catechin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Epigallocatechin-(4beta->8)-catechin can be found in barley and cereals and cereal products, which makes epigallocatechin-(4beta->8)-catechin a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Epigallocatechin-(4b->8)-catechin	Generator
Epigallocatechin-(4β->8)-catechin	Generator
Epigallocatechin(4b->8)catechin	HMDB

Chemical Formula

C₃₀H₂₆O₁₃

Average Molecular Weight

594.5196

Monoisotopic Molecular Weight

594.137340918

IUPAC Name

2-(3,4-dihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Traditional Name

2-(3,4-dihydroxyphenyl)-8-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

CAS Registry Number

78392-25-3

SMILES

OC1CC2=C(OC1C1=CC(O)=C(O)C=C1)C(C1C(O)C(OC3=CC(O)=CC(O)=C13)C1=CC(O)=C(O)C(O)=C1)=C(O)C=C2O

InChI Identifier

InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(11-4-19(37)26(40)20(38)5-11)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,21,25,27-29,31-41H,8H2

InChI Key

ZYDDITZPGFXQSD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

B-type proanthocyanidin
Bi- and polyflavonoid skeleton
Proanthocyanidin
Epigallocatechin
Catechin
3'-hydroxyflavonoid
Flavan-3-ol
Hydroxyflavonoid
3-hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
4'-hydroxyflavonoid
Flavan
Chromane
1-benzopyran
Benzopyran
Benzenetriol
Pyrogallol derivative
Catechol
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0037651)

Food

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Fruit

Tropical fruit

Pomegranate (FooDB: FOOD00151)

Pulse

Bean

Broad bean (FooDB: FOOD00197)

Nut

Common hazelnut (FooDB: FOOD00062)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	2.22	ALOGPS
logP	2.81	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.56	ChemAxon
pKa (Strongest Basic)	-5.2	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	3	ChemAxon
Refractivity	148.49 m³·mol⁻¹	ChemAxon
Polarizability	58.18 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

HMDB0037651

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016775

KNApSAcK ID

C00009113

Chemspider ID

35014448

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13831061

PDB ID

Not Available

ChEBI ID

169487

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Prodelphinidin C (CFc000336170)

MOL for CFc000336170 (Prodelphinidin C)

3D MOL for CFc000336170 (Prodelphinidin C)

3D SDF for CFc000336170 (Prodelphinidin C)

3D-SDF for CFc000336170 (Prodelphinidin C)

PDB for CFc000336170 (Prodelphinidin C)

3D PDB for CFc000336170 (Prodelphinidin C)

SMILES for CFc000336170 (Prodelphinidin C)

INCHI for CFc000336170 (Prodelphinidin C)

Structure for CFc000336170 (Prodelphinidin C)

3D Structure for CFc000336170 (Prodelphinidin C)