ChemFOnt: Showing chemical card for (4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid (CFc000121014)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:45:28 UTC

Chemfont ID

CFc000121014

Molecule Identification

Common Name

(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid

Definition

(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2h-1-benzopyran-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic 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}-2-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonate	Generator
(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulphonate	Generator
(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulphonic acid	Generator

Chemical Formula

C₂₈H₂₆O₁₇S

Average Molecular Weight

666.56

Monoisotopic Molecular Weight

666.089070551

IUPAC Name

(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid

Traditional Name

(4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1OC(=O)C1=CC(O)=C(OS(O)(=O)=O)C(O)=C1

InChI Identifier

InChI=1S/C28H26O17S/c29-10-21-26(44-27(37)12-5-17(33)25(18(34)6-12)45-46(38,39)40)23(35)24(36)28(43-21)41-14-7-15(31)22-16(32)9-19(42-20(22)8-14)11-1-3-13(30)4-2-11/h1-8,19,21,23-24,26,28-31,33-36H,9-10H2,(H,38,39,40)

InChI Key

MSZMZWBSAHMHAR-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
Flavanone
Tannin
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavan
Phenolic glycoside
Gallic acid or derivatives
Hexose monosaccharide
Chromone
O-glycosyl compound
Phenylsulfate
M-hydroxybenzoic acid ester
Glycosyl compound
Arylsulfate
Benzopyran
Benzoate ester
Chromane
1-benzopyran
Benzoic acid or derivatives
Phenoxy compound
Resorcinol
Benzoyl
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monosaccharide
Sulfuric acid ester
Sulfate-ester
Monocyclic benzene moiety
Benzenoid
Sulfuric acid monoester
Oxane
Vinylogous acid
Organic sulfuric acid or derivatives
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Organooxygen compound
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140605)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.43 g/L	ALOGPS
logP	1.23	ALOGPS
logP	0.77	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	276.27 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	149.19 m³·mol⁻¹	ChemAxon
Polarizability	62.29 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

HMDB0140605

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 (4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid (CFc000121014)

MOL for CFc000121014 ((4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

3D MOL for CFc000121014 ((4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

3D SDF for CFc000121014 ((4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

3D-SDF for CFc000121014 ((4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

PDB for CFc000121014 ((4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

3D PDB for CFc000121014 ((4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

SMILES for CFc000121014 ((4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

INCHI for CFc000121014 ((4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

Structure for CFc000121014 ((4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)

3D Structure for CFc000121014 ((4-{[(4,5-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]carbonyl}-2,6-dihydroxyphenyl)oxidanesulfonic acid)