ChemFOnt: Showing chemical card for Kaempferol 3-triglucoside (CFc000281943)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:49 UTC

Chemfont ID

CFc000281943

Molecule Identification

Common Name

Kaempferol 3-triglucoside

Definition

Kaempferol 3-triglucoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-triglucoside can be found in common pea and tea, which makes kaempferol 3-triglucoside a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₂₁

Average Molecular Weight

772.6581

Monoisotopic Molecular Weight

772.206208342

IUPAC Name

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

Traditional Name

CAS Registry Number

None

SMILES

OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=C(OC5=C(C(O)=CC(O)=C5)C4=O)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

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

InChI Key

HKMIANQUKLXNMN-GZIDCZEMSA-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302427)

Food

Pulse

Pea

Common pea (FooDB: FOOD00141)

Tea

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	10.6 g/L	ALOGPS
logP	-1	ALOGPS
logP	-3.4	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	344.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	172.12 m³·mol⁻¹	ChemAxon
Polarizability	71.54 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

HMDB0302427

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004524

KNApSAcK ID

Not Available

Chemspider ID

59696327

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101958973

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Kaempferol 3-triglucoside (CFc000281943)

MOL for CFc000281943 (Kaempferol 3-triglucoside)

3D MOL for CFc000281943 (Kaempferol 3-triglucoside)

3D SDF for CFc000281943 (Kaempferol 3-triglucoside)

3D-SDF for CFc000281943 (Kaempferol 3-triglucoside)

PDB for CFc000281943 (Kaempferol 3-triglucoside)

3D PDB for CFc000281943 (Kaempferol 3-triglucoside)

SMILES for CFc000281943 (Kaempferol 3-triglucoside)

INCHI for CFc000281943 (Kaempferol 3-triglucoside)

Structure for CFc000281943 (Kaempferol 3-triglucoside)

3D Structure for CFc000281943 (Kaempferol 3-triglucoside)