ChemFOnt: Showing chemical card for Kaempferol 3-triglucoside 7-rhamnoside (CFc000282490)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:34:54 UTC

Chemfont ID

CFc000282490

Molecule Identification

Common Name

Kaempferol 3-triglucoside 7-rhamnoside

Definition

Kaempferol 3-triglucoside 7-rhamnoside is soluble (in water) and a very weakly acidic compound (based on its pKa). Kaempferol 3-triglucoside 7-rhamnoside can be found in potato, which makes kaempferol 3-triglucoside 7-rhamnoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₉H₅₀O₂₅

Average Molecular Weight

918.7993

Monoisotopic Molecular Weight

918.26411715

IUPAC Name

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

Traditional Name

CAS Registry Number

None

SMILES

C[C@@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C(O[C@@H]2O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2O)=C(O3)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C39H50O25/c1-11-21(43)26(48)32(54)38(58-11)59-14-6-15(42)20-16(7-14)60-34(12-2-4-13(41)5-3-12)35(25(20)47)64-39-33(55)29(51)24(46)19(63-39)10-57-37-31(53)28(50)23(45)18(62-37)9-56-36-30(52)27(49)22(44)17(8-40)61-36/h2-7,11,17-19,21-24,26-33,36-46,48-55H,8-10H2,1H3/t11-,17+,18+,19+,21-,22+,23+,24+,26+,27-,28-,29-,30+,31+,32+,33+,36+,37+,38-,39-/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302974)

Food

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	15.5 g/L	ALOGPS
logP	-0.84	ALOGPS
logP	-4.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	403.59 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	202.72 m³·mol⁻¹	ChemAxon
Polarizability	86.26 Å³	ChemAxon
Number of Rings	7	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

HMDB0302974

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007118

KNApSAcK ID

Not Available

Chemspider ID

59696423

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-triglucoside 7-rhamnoside (CFc000282490)

MOL for CFc000282490 (Kaempferol 3-triglucoside 7-rhamnoside)

3D MOL for CFc000282490 (Kaempferol 3-triglucoside 7-rhamnoside)

3D SDF for CFc000282490 (Kaempferol 3-triglucoside 7-rhamnoside)

3D-SDF for CFc000282490 (Kaempferol 3-triglucoside 7-rhamnoside)

PDB for CFc000282490 (Kaempferol 3-triglucoside 7-rhamnoside)

3D PDB for CFc000282490 (Kaempferol 3-triglucoside 7-rhamnoside)

SMILES for CFc000282490 (Kaempferol 3-triglucoside 7-rhamnoside)

INCHI for CFc000282490 (Kaempferol 3-triglucoside 7-rhamnoside)

Structure for CFc000282490 (Kaempferol 3-triglucoside 7-rhamnoside)

3D Structure for CFc000282490 (Kaempferol 3-triglucoside 7-rhamnoside)