ChemFOnt: Showing chemical card for Kaempferol 7-(3G-glucosylgentiobioside) (CFc000281475)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:53 UTC

Chemfont ID

CFc000281475

Molecule Identification

Common Name

Kaempferol 7-(3G-glucosylgentiobioside)

Definition

Kaempferol 7-(3g-glucosylgentiobioside) 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. Thus, kaempferol 7-(3g-glucosylgentiobioside) is considered to be a flavonoid lipid molecule. Kaempferol 7-(3g-glucosylgentiobioside) is soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 7-(3g-glucosylgentiobioside) can be found in chinese mustard, which makes kaempferol 7-(3g-glucosylgentiobioside) a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₂₁

Average Molecular Weight

772.662

Monoisotopic Molecular Weight

772.206208308

IUPAC Name

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

Traditional Name

CAS Registry Number

557102-62-2

SMILES

[H]C1(CO)O[C@@]([H])(OCC2([H])O[C@@]([H])(OC3=CC(O)=C4C(=O)C(O)=C(OC4=C3)C3=CC=C(O)C=C3)C([H])(O)[C@@]([H])(O[C@]3([H])OC([H])(CO)[C@@]([H])(O)[C@]([H])(O)C3([H])O)[C@]2([H])O)C([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-9-17-21(40)30(54-32-27(46)24(43)20(39)16(8-35)52-32)28(47)33(53-17)49-12-5-13(37)18-14(6-12)50-29(25(44)22(18)41)10-1-3-11(36)4-2-10/h1-6,15-17,19-21,23-24,26-28,30-40,42-47H,7-9H2/t15?,16?,17?,19-,20-,21-,23+,24+,26?,27?,28?,30+,31-,32+,33-/m1/s1

InChI Key

UOYDGTLOICLFRN-NBWFVKCCSA-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111921 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301959)

Food

Vegetable

Cabbage

Chinese mustard (FooDB: FOOD00027)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	11.6 g/L	ALOGPS
logP	-0.92	ALOGPS
logP	-3.3	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	344.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	171.85 m³·mol⁻¹	ChemAxon
Polarizability	73.7 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

HMDB0301959

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001680

KNApSAcK ID

C00013753

Chemspider ID

24844663

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44258991

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Kaempferol 7-(3G-glucosylgentiobioside) (CFc000281475)

MOL for CFc000281475 (Kaempferol 7-(3G-glucosylgentiobioside))

3D MOL for CFc000281475 (Kaempferol 7-(3G-glucosylgentiobioside))

3D SDF for CFc000281475 (Kaempferol 7-(3G-glucosylgentiobioside))

3D-SDF for CFc000281475 (Kaempferol 7-(3G-glucosylgentiobioside))

PDB for CFc000281475 (Kaempferol 7-(3G-glucosylgentiobioside))

3D PDB for CFc000281475 (Kaempferol 7-(3G-glucosylgentiobioside))

SMILES for CFc000281475 (Kaempferol 7-(3G-glucosylgentiobioside))

INCHI for CFc000281475 (Kaempferol 7-(3G-glucosylgentiobioside))

Structure for CFc000281475 (Kaempferol 7-(3G-glucosylgentiobioside))

3D Structure for CFc000281475 (Kaempferol 7-(3G-glucosylgentiobioside))