ChemFOnt: Showing chemical card for {6-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-3-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid (CFc000107342)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:25:10 UTC

Chemfont ID

CFc000107342

Molecule Identification

Common Name

{6-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-3-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid

Definition

{6-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4h-chromen-3-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4h-chromen-4-one. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) enzyme via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{6-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-3-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonate	Generator
{6-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-3-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulphonate	Generator
{6-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-3-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₈H₃₂O₁₉S

Average Molecular Weight

704.61

Monoisotopic Molecular Weight

704.125849984

IUPAC Name

{6-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-3-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid

Traditional Name

{6-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-3-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

COC1=C(O)C=C(C=C1)C1=C(C2OC(CO)C(OS(O)(=O)=O)C(O)C2O)C(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1O)=C(O)C=C2O

InChI Identifier

InChI=1S/C28H32O19S/c1-43-12-3-2-8(4-9(12)31)24-17(28-23(39)22(38)25(14(7-30)45-28)47-48(40,41)42)19(35)15-10(32)5-11(33)16(26(15)46-24)27-21(37)20(36)18(34)13(6-29)44-27/h2-5,13-14,18,20-23,25,27-34,36-39H,6-7H2,1H3,(H,40,41,42)

InChI Key

RQIYVNXDNHTKPJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
3'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Phenolic glycoside
Glycosyl compound
C-glycosyl compound
Chromone
1-benzopyran
Methoxyphenol
Benzopyran
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Monocyclic benzene moiety
Pyran
Oxane
Sulfuric acid monoester
Monosaccharide
Heteroaromatic compound
Organic sulfuric acid or derivatives
Vinylogous acid
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0126933)

Plant

Plant (HMDB: HMDB0126933)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	16.2 g/L	ALOGPS
logP	-0.47	ALOGPS
logP	-5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	319.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	154.92 m³·mol⁻¹	ChemAxon
Polarizability	64.78 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

HMDB0126933

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB085801

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

131833314

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {6-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-3-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid (CFc000107342)

MOL for CFc000107342 ({6-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-3-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid)

3D MOL for CFc000107342 ({6-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-3-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid)

3D SDF for CFc000107342 ({6-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-3-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid)

3D-SDF for CFc000107342 ({6-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-3-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid)

PDB for CFc000107342 ({6-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-3-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid)

3D PDB for CFc000107342 ({6-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-3-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid)

SMILES for CFc000107342 ({6-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-3-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid)

INCHI for CFc000107342 ({6-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-3-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid)

Structure for CFc000107342 ({6-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-3-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid)

3D Structure for CFc000107342 ({6-[5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-3-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxidanesulfonic acid)