ChemFOnt: Showing chemical card for (5-{6-[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid (CFc000117222)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:39:43 UTC

Chemfont ID

CFc000117222

Molecule Identification

Common Name

(5-{6-[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid

Definition

(5-{6-[6-({[(2e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5,7-dihydroxy-4-oxo-4h-chromen-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of {6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4h-chromen-6-yl]-4,5-dihydroxy-3-methoxyoxan-2-yl}methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -3-O-sulfation-of-phenolic-compound reaction. This -3-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(5-{6-[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenyl)oxidanesulfonate	Generator
(5-{6-[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenyl)oxidanesulphonate	Generator
(5-{6-[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenyl)oxidanesulphonic acid	Generator

Chemical Formula

C₃₁H₂₈O₁₇S

Average Molecular Weight

704.61

Monoisotopic Molecular Weight

704.104720616

IUPAC Name

(5-{6-[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid

Traditional Name

(5-{6-[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5,7-dihydroxy-4-oxochromen-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OCC1OC(C(O)C(O)C1OC)C1=C(O)C2=C(OC(=CC2=O)C2=CC(OS(O)(=O)=O)=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C31H28O17S/c1-44-30-23(12-45-24(37)7-3-13-2-5-15(32)17(34)8-13)47-31(29(40)28(30)39)26-19(36)11-22-25(27(26)38)18(35)10-20(46-22)14-4-6-16(33)21(9-14)48-49(41,42)43/h2-11,23,28-34,36,38-40H,12H2,1H3,(H,41,42,43)/b7-3+

InChI Key

VRIJQPPJAWLJCK-XVNBXDOJSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
Hydroxyflavonoid
Flavone
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Phenolic glycoside
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Coumaric acid or derivatives
Cinnamic acid or derivatives
Chromone
Glycosyl compound
Phenylsulfate
C-glycosyl compound
1-benzopyran
Benzopyran
Arylsulfate
Phenoxy compound
Styrene
Catechol
Phenol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monosaccharide
Oxane
Pyran
Heteroaromatic compound
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Organic sulfuric acid or derivatives
Vinylogous acid
1,2-diol
Secondary alcohol
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0136813)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	1.97	ALOGPS
logP	0.71	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	276.27 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	166.29 m³·mol⁻¹	ChemAxon
Polarizability	67.55 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

HMDB0136813

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 (5-{6-[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid (CFc000117222)

MOL for CFc000117222 ((5-{6-[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid)

3D MOL for CFc000117222 ((5-{6-[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid)

3D SDF for CFc000117222 ((5-{6-[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid)

3D-SDF for CFc000117222 ((5-{6-[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid)

PDB for CFc000117222 ((5-{6-[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid)

3D PDB for CFc000117222 ((5-{6-[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid)

SMILES for CFc000117222 ((5-{6-[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid)

INCHI for CFc000117222 ((5-{6-[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid)

Structure for CFc000117222 ((5-{6-[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid)

3D Structure for CFc000117222 ((5-{6-[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxy-5-methoxyoxan-2-yl]-5,7-dihydroxy-4-oxo-4H-chromen-2-yl}-2-hydroxyphenyl)oxidanesulfonic acid)