ChemFOnt: Showing chemical card for 6-[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000132697)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:03:51 UTC

Chemfont ID

CFc000132697

Molecule Identification

Common Name

6-[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. Based on a literature review very few articles have been published on 6-[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[4-(5,7-Dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₃H₂₀O₁₄

Average Molecular Weight

520.399

Monoisotopic Molecular Weight

520.085305324

IUPAC Name

6-[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=CC(O)=C(C=C1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C23H20O14/c1-34-19-14(27)13-11(26)5-8(24)6-12(13)35-18(19)7-2-3-9(10(25)4-7)22(33)37-23-17(30)15(28)16(29)20(36-23)21(31)32/h2-6,15-17,20,23-26,28-30H,1H3,(H,31,32)

InChI Key

CZWBRDAMQSNXEG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3-O-methylated flavonoids

Alternative Parents

Substituents

3-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
1-o-glucuronide
O-glucuronide
3-methoxychromone
Glucuronic acid or derivatives
Hexose monosaccharide
O-hydroxybenzoic acid ester
Chromone
Benzoate ester
Benzopyran
1-benzopyran
Salicylic acid or derivatives
Benzoic acid or derivatives
Benzoyl
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Pyran
Oxane
Monocyclic benzene moiety
Benzenoid
Monosaccharide
Dicarboxylic acid or derivatives
Hydroxy acid
Heteroaromatic compound
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Ether
Carboxylic acid derivative
Polyol
Acetal
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.98 g/L	ALOGPS
logP	1.42	ALOGPS
logP	1.13	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.82	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.74 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	119.19 m³·mol⁻¹	ChemAxon
Polarizability	49.19 Å³	ChemAxon
Number of Rings	4	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

HMDB0152289

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 6-[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000132697)

MOL for CFc000132697 (6-[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000132697 (6-[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000132697 (6-[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000132697 (6-[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000132697 (6-[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000132697 (6-[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000132697 (6-[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000132697 (6-[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000132697 (6-[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000132697 (6-[4-(5,7-dihydroxy-3-methoxy-4-oxo-4H-chromen-2-yl)-2-hydroxybenzoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)