ChemFOnt: Showing chemical card for 6-(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000121005)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:45:27 UTC

Chemfont ID

CFc000121005

Molecule Identification

Common Name

6-(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-3-(3,4,5-trihydroxybenzoyloxy)oxan-2-yl)methyl 3,4,5-trihydroxybenzoate. It is generated by UDP-glucuronosyltransferase 1-1 (P22309) enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₄₁H₃₈O₂₄

Average Molecular Weight

914.731

Monoisotopic Molecular Weight

914.175302104

IUPAC Name

Traditional Name

6-(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC2=C(O)C=C(C=C2O)C(=O)OC2C(O)C(O)C(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)OC2COC(=O)C2=CC(O)=C(O)C(O)=C2)OC(C1O)C(O)=O

InChI Identifier

InChI=1S/C41H38O24/c42-16-3-1-13(2-4-16)24-11-19(44)27-18(43)9-17(10-25(27)61-24)60-40-33(54)31(52)35(26(62-40)12-59-38(57)14-5-20(45)28(49)21(46)6-14)63-39(58)15-7-22(47)34(23(48)8-15)64-41-32(53)29(50)30(51)36(65-41)37(55)56/h1-10,24,26,29-33,35-36,40-43,45-54H,11-12H2,(H,55,56)

InChI Key

NJUAJBTVFGJSFU-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
Tannin
Flavanone
5-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Galloyl ester
Glucuronic acid or derivatives
Gallic acid or derivatives
Chromone
O-glycosyl compound
Glycosyl compound
P-hydroxybenzoic acid ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid alkyl ester
Benzoate ester
Chromane
Benzopyran
1-benzopyran
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Tricarboxylic acid or derivatives
Benzoyl
Phenol ether
Aryl ketone
Aryl alkyl ketone
Phenoxy compound
Resorcinol
Beta-hydroxy acid
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Hydroxy acid
Vinylogous acid
Ketone
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Ether
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Polyol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140596)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.71 g/L	ALOGPS
logP	2.64	ALOGPS
logP	1.79	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	2.73	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	395.88 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	206.98 m³·mol⁻¹	ChemAxon
Polarizability	85.33 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

HMDB0140596

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-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000121005)

MOL for CFc000121005 (6-(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000121005 (6-(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000121005 (6-(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000121005 (6-(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000121005 (6-(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000121005 (6-(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000121005 (6-(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000121005 (6-(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000121005 (6-(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000121005 (6-(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-[(3,4,5-trihydroxybenzoyloxy)methyl]oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid)