ChemFOnt: Showing chemical card for Dihydrowogonin 7-glucoside (CFc000283117)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:05 UTC

Chemfont ID

CFc000283117

Molecule Identification

Common Name

Dihydrowogonin 7-glucoside

Definition

Dihydrowogonin 7-glucoside is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Dihydrowogonin 7-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Dihydrowogonin 7-glucoside can be found in sour cherry, which makes dihydrowogonin 7-glucoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₁₀

Average Molecular Weight

448.42

Monoisotopic Molecular Weight

448.136946988

IUPAC Name

5-hydroxy-8-methoxy-2-phenyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

5-hydroxy-8-methoxy-2-phenyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

99211-28-6

SMILES

COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C2=C1OC(CC2=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H24O10/c1-29-20-14(31-22-19(28)18(27)17(26)15(9-23)32-22)8-12(25)16-11(24)7-13(30-21(16)20)10-5-3-2-4-6-10/h2-6,8,13,15,17-19,22-23,25-28H,7,9H2,1H3

InChI Key

BZGHUZGALXIEBL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-7-o-glycoside
8-methoxyflavonoid-skeleton
5-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Flavan
Phenolic glycoside
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Aryl ketone
Anisole
Aryl alkyl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxane
Monosaccharide
Vinylogous acid
Secondary alcohol
Ketone
Oxacycle
Ether
Polyol
Acetal
Organoheterocyclic compound
Primary alcohol
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303601)

Food

Fruit

Drupe

Sour cherry (FooDB: FOOD00146)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.52 g/L	ALOGPS
logP	0.35	ALOGPS
logP	0.71	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	10.34	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.92 m³·mol⁻¹	ChemAxon
Polarizability	44.51 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303601

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016561

KNApSAcK ID

Not Available

Chemspider ID

23550771

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23757169

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Dihydrowogonin 7-glucoside (CFc000283117)

MOL for CFc000283117 (Dihydrowogonin 7-glucoside)

3D MOL for CFc000283117 (Dihydrowogonin 7-glucoside)

3D SDF for CFc000283117 (Dihydrowogonin 7-glucoside)

3D-SDF for CFc000283117 (Dihydrowogonin 7-glucoside)

PDB for CFc000283117 (Dihydrowogonin 7-glucoside)

3D PDB for CFc000283117 (Dihydrowogonin 7-glucoside)

SMILES for CFc000283117 (Dihydrowogonin 7-glucoside)

INCHI for CFc000283117 (Dihydrowogonin 7-glucoside)

Structure for CFc000283117 (Dihydrowogonin 7-glucoside)

3D Structure for CFc000283117 (Dihydrowogonin 7-glucoside)