ChemFOnt: Showing chemical card for Quercetin 3,7-dirhamnoside (CFc000283105)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:04 UTC

Chemfont ID

CFc000283105

Molecule Identification

Common Name

Quercetin 3,7-dirhamnoside

Definition

Quercetin 3,7-dirhamnoside 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. Quercetin 3,7-dirhamnoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3,7-dirhamnoside can be found in medlar, which makes quercetin 3,7-dirhamnoside a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₅

Average Molecular Weight

594.5181

Monoisotopic Molecular Weight

594.15847029

IUPAC Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-4-one

Traditional Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]chromen-4-one

CAS Registry Number

28638-13-3

SMILES

CC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(C)C(O)C(O)C2O)=C(O3)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303589)

Food

Fruit

Pome

Medlar (FooDB: FOOD00114)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.41 g/L	ALOGPS
logP	0.42	ALOGPS
logP	-0.32	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	245.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	138.33 m³·mol⁻¹	ChemAxon
Polarizability	57.32 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	No	ChemAxon

External Links

HMDB ID

HMDB0303589

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016377

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

14351556

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Quercetin 3,7-dirhamnoside (CFc000283105)

MOL for CFc000283105 (Quercetin 3,7-dirhamnoside)

3D MOL for CFc000283105 (Quercetin 3,7-dirhamnoside)

3D SDF for CFc000283105 (Quercetin 3,7-dirhamnoside)

3D-SDF for CFc000283105 (Quercetin 3,7-dirhamnoside)

PDB for CFc000283105 (Quercetin 3,7-dirhamnoside)

3D PDB for CFc000283105 (Quercetin 3,7-dirhamnoside)

SMILES for CFc000283105 (Quercetin 3,7-dirhamnoside)

INCHI for CFc000283105 (Quercetin 3,7-dirhamnoside)

Structure for CFc000283105 (Quercetin 3,7-dirhamnoside)

3D Structure for CFc000283105 (Quercetin 3,7-dirhamnoside)