ChemFOnt: Showing chemical card for Kaempferol 3-O-alpha-L-galactoside (CFc000282220)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:22 UTC

Chemfont ID

CFc000282220

Molecule Identification

Common Name

Kaempferol 3-O-alpha-L-galactoside

Definition

Kaempferol 3-o-alpha-l-galactoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Kaempferol 3-o-alpha-l-galactoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-o-alpha-l-galactoside can be found in corn and sweet bay, which makes kaempferol 3-o-alpha-l-galactoside a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Kaempferol 3-O-a-L-galactoside	Generator
Kaempferol 3-O-α-L-galactoside	Generator

Chemical Formula

C₂₁H₂₀O₁₁

Average Molecular Weight

448.3769

Monoisotopic Molecular Weight

448.100561482

IUPAC Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

Traditional Name

5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

CAS Registry Number

None

SMILES

OC[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C=C2)[C@@H](O)[C@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17+,18-,21-/m0/s1

InChI Key

JPUKWEQWGBDDQB-FOZFMQHWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Hexose monosaccharide
Chromone
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Monocyclic benzene moiety
Oxane
Monosaccharide
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302704)

Food

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Herb and spice

Herb

Sweet bay (FooDB: FOOD00097)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.58 g/L	ALOGPS
logP	0.52	ALOGPS
logP	0.16	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	186.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	107.29 m³·mol⁻¹	ChemAxon
Polarizability	42.73 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302704

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005884

KNApSAcK ID

Not Available

Chemspider ID

59696381

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51521834

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Kaempferol 3-O-alpha-L-galactoside (CFc000282220)

MOL for CFc000282220 (Kaempferol 3-O-alpha-L-galactoside)

3D MOL for CFc000282220 (Kaempferol 3-O-alpha-L-galactoside)

3D SDF for CFc000282220 (Kaempferol 3-O-alpha-L-galactoside)

3D-SDF for CFc000282220 (Kaempferol 3-O-alpha-L-galactoside)

PDB for CFc000282220 (Kaempferol 3-O-alpha-L-galactoside)

3D PDB for CFc000282220 (Kaempferol 3-O-alpha-L-galactoside)

SMILES for CFc000282220 (Kaempferol 3-O-alpha-L-galactoside)

INCHI for CFc000282220 (Kaempferol 3-O-alpha-L-galactoside)

Structure for CFc000282220 (Kaempferol 3-O-alpha-L-galactoside)

3D Structure for CFc000282220 (Kaempferol 3-O-alpha-L-galactoside)