ChemFOnt: Showing chemical card for Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside (CFc000333100)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:12:52 UTC

Chemfont ID

CFc000333100

Molecule Identification

Common Name

Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside

Definition

Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside 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. Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside can be found in adzuki bean, mung bean, and sacred lotus, which makes kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₉

Average Molecular Weight

740.6593

Monoisotopic Molecular Weight

740.216379098

IUPAC Name

5-hydroxy-2-(4-hydroxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

robinin

CAS Registry Number

301-19-9

SMILES

CC1OC(OCC2OC(OC3=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3

InChI Key

PEFASEPMJYRQBW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

Aniline or substituted anilines
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Secondary amine
Monocarboxylic acid or derivatives
Amine
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organofluorine compound (CHEBI:76269 )
monocarboxylic acid (CHEBI:76269 )
secondary amino compound (CHEBI:76269 )
aromatic amino acid (CHEBI:76269 )

Functional Ontology

Not Available

Exogenous (FooDB: )

Food

Pulse

Bean

Mung bean (FooDB: FOOD00200)
Adzuki bean (FooDB: FOOD00198)

Vegetable

Other vegetable

Sacred lotus (FooDB: FOOD00402)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (FooDB: )
Antioxidant (FooDB: )

Coloring agent

Fluorescent agent

Diuretic (FooDB: )

Pharmaceutical industry

Antineoplastic agent

Antitumor promoter (FooDB: )
Cancer preventive (FooDB: )

Agriculture

Pesticide (FooDB: )

Biological role

Anti azotemic (FooDB: )
Anti bacterial (FooDB: )
Anti cancer (FooDB: )
Anti mutagenic (FooDB: )
Anti radicular (FooDB: )

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.87 g/L	ALOGPS
logP	-0.26	ALOGPS
logP	-1.8	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	304.21 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	168.76 m³·mol⁻¹	ChemAxon
Polarizability	71.97 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0257285

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002528

KNApSAcK ID

Not Available

Chemspider ID

4508978

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside (CFc000333100)

MOL for CFc000333100 (Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside)

3D MOL for CFc000333100 (Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside)

3D SDF for CFc000333100 (Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside)

3D-SDF for CFc000333100 (Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside)

PDB for CFc000333100 (Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside)

3D PDB for CFc000333100 (Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside)

SMILES for CFc000333100 (Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside)

INCHI for CFc000333100 (Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside)

Structure for CFc000333100 (Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside)

3D Structure for CFc000333100 (Kaempferol 3-(6''-rhamnosylgalactoside) 7-rhamnoside)