ChemFOnt: Showing chemical card for Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside (CFc000018141)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:08:28 UTC

Chemfont ID

CFc000018141

Molecule Identification

Common Name

Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside

Definition

Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside is found in herbs and spices. Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside is a constituent of Trigonella foenum-graecum (fenugreek).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3,4-Dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetic acid	Generator

Chemical Formula

C₃₅H₄₂O₂₂

Average Molecular Weight

814.6948

Monoisotopic Molecular Weight

814.216773028

IUPAC Name

(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate

Traditional Name

(3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl acetate

CAS Registry Number

520-18-3

SMILES

CC(=O)OCC1OC(OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C35H42O22/c1-11(38)50-10-19-23(43)27(47)32(57-34-29(49)26(46)22(42)18(9-37)54-34)35(55-19)56-31-24(44)20-15(40)6-14(51-33-28(48)25(45)21(41)17(8-36)53-33)7-16(20)52-30(31)12-2-4-13(39)5-3-12/h2-7,17-19,21-23,25-29,32-37,39-43,45-49H,8-10H2,1H3

InChI Key

DQCLINUMJUZKAR-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-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
4'-hydroxyflavonoid
Phenolic glycoside
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Organooxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037208)
Cytoplasm (HMDB: HMDB0037208)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037208)

Source

Exogenous

Exogenous (HMDB: HMDB0037208)

Food

Food (HMDB: HMDB0037208)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0037208)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037208)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	7.66 g/L	ALOGPS
logP	-0.53	ALOGPS
logP	-3.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	350.74 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	181 m³·mol⁻¹	ChemAxon
Polarizability	77.53 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

HMDB0037208

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016214

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74978135

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside (CFc000018141)

MOL for CFc000018141 (Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside)

3D MOL for CFc000018141 (Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside)

3D SDF for CFc000018141 (Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside)

3D-SDF for CFc000018141 (Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside)

PDB for CFc000018141 (Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside)

3D PDB for CFc000018141 (Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside)

SMILES for CFc000018141 (Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside)

INCHI for CFc000018141 (Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside)

Structure for CFc000018141 (Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside)

3D Structure for CFc000018141 (Kaempferol 3-[2''-glucosyl-6''-acetyl-galactoside] 7-glucoside)