ChemFOnt: Showing chemical card for {2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-methoxyoxan-3-yl}oxidanesulfonic acid (CFc000117225)

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

CFc000117225

Molecule Identification

Common Name

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

Definition

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

Chemical Formula

C₃₁H₂₈O₁₇S

Average Molecular Weight

704.61

Monoisotopic Molecular Weight

704.104720616

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0136816)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.63 g/L	ALOGPS
logP	2.15	ALOGPS
logP	0.8	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-2.2	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	67.51 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

HMDB0136816

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 {2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-methoxyoxan-3-yl}oxidanesulfonic acid (CFc000117225)

MOL for CFc000117225 ({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-methoxyoxan-3-yl}oxidanesulfonic acid)

3D MOL for CFc000117225 ({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-methoxyoxan-3-yl}oxidanesulfonic acid)

3D SDF for CFc000117225 ({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-methoxyoxan-3-yl}oxidanesulfonic acid)

3D-SDF for CFc000117225 ({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-methoxyoxan-3-yl}oxidanesulfonic acid)

PDB for CFc000117225 ({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-methoxyoxan-3-yl}oxidanesulfonic acid)

3D PDB for CFc000117225 ({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-methoxyoxan-3-yl}oxidanesulfonic acid)

SMILES for CFc000117225 ({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-methoxyoxan-3-yl}oxidanesulfonic acid)

INCHI for CFc000117225 ({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-methoxyoxan-3-yl}oxidanesulfonic acid)

Structure for CFc000117225 ({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-methoxyoxan-3-yl}oxidanesulfonic acid)

3D Structure for CFc000117225 ({2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-methoxyoxan-3-yl}oxidanesulfonic acid)