ChemFOnt: Showing chemical card for 3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside] (CFc000281480)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:32:54 UTC

Chemfont ID

CFc000281480

Molecule Identification

Common Name

3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside]

Definition

3,4'-dimethyquercetin 7-[alpha-l-arabinofuranosyl-(1->6)-glucoside] is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 3,4'-dimethyquercetin 7-[alpha-l-arabinofuranosyl-(1->6)-glucoside] can be found in pomegranate, which makes 3,4'-dimethyquercetin 7-[alpha-l-arabinofuranosyl-(1->6)-glucoside] a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4'-Dimethyquercetin 7-[a-L-arabinofuranosyl-(1->6)-glucoside]	Generator
3,4'-Dimethyquercetin 7-[α-L-arabinofuranosyl-(1->6)-glucoside]	Generator

Chemical Formula

C₂₈H₃₂O₁₆

Average Molecular Weight

624.5441

Monoisotopic Molecular Weight

624.169034976

IUPAC Name

7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-4H-chromen-4-one

Traditional Name

7-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one

CAS Registry Number

328-39-2

SMILES

COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O

InChI Identifier

InChI=1S/C28H32O16/c1-38-14-4-3-10(5-12(14)30)25-26(39-2)21(34)18-13(31)6-11(7-15(18)42-25)41-28-24(37)22(35)20(33)17(44-28)9-40-27-23(36)19(32)16(8-29)43-27/h3-7,16-17,19-20,22-24,27-33,35-37H,8-9H2,1-2H3/t16-,17+,19-,20+,22-,23+,24+,27+,28+/m0/s1

InChI Key

UPISBTVRUJGIRH-HNANJHLJSA-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-7-o-glycoside
4p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
3-methoxychromone
O-glycosyl compound
Chromone
Glycosyl compound
Disaccharide
Methoxyphenol
1-benzopyran
Benzopyran
Anisole
Phenol ether
Phenoxy compound
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Oxane
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Acetal
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0301964)

Food

Fruit

Tropical fruit

Pomegranate (FooDB: FOOD00151)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.38 g/L	ALOGPS
logP	0.07	ALOGPS
logP	-0.99	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	243.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	144.69 m³·mol⁻¹	ChemAxon
Polarizability	60.12 Å³	ChemAxon
Number of Rings	5	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

HMDB0301964

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001688

KNApSAcK ID

Not Available

Chemspider ID

59696225

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 3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside] (CFc000281480)

MOL for CFc000281480 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

3D MOL for CFc000281480 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

3D SDF for CFc000281480 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

3D-SDF for CFc000281480 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

PDB for CFc000281480 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

3D PDB for CFc000281480 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

SMILES for CFc000281480 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

INCHI for CFc000281480 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

Structure for CFc000281480 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])

3D Structure for CFc000281480 (3,4'-Dimethyquercetin 7-[alpha-L-arabinofuranosyl-(1->6)-glucoside])