ChemFOnt: Showing chemical card for [(3,4,5-trihydroxy-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-2-yl)methoxy]sulfonic acid (CFc000113096)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:33:35 UTC

Chemfont ID

CFc000113096

Molecule Identification

Common Name

[(3,4,5-trihydroxy-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-2-yl)methoxy]sulfonic acid

Definition

[(3,4,5-trihydroxy-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-2-yl)methoxy]sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3-hydroxyphenyl)-1-{2,4,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-primary-alcohol reaction. This sulfation-of-primary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(3,4,5-Trihydroxy-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-2-yl)methoxy]sulfonate	Generator
[(3,4,5-Trihydroxy-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-2-yl)methoxy]sulphonate	Generator
[(3,4,5-Trihydroxy-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-2-yl)methoxy]sulphonic acid	Generator

Chemical Formula

C₂₁H₂₄O₁₃S

Average Molecular Weight

516.47

Monoisotopic Molecular Weight

516.093762007

IUPAC Name

[(3,4,5-trihydroxy-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-2-yl)methoxy]sulfonic acid

Traditional Name

(3,4,5-trihydroxy-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-2-yl)methoxysulfonic acid

CAS Registry Number

None

SMILES

OC1C(O)C(COS(O)(=O)=O)OC(C1O)C1=C(O)C=C(O)C(C(=O)CCC2=CC(O)=CC=C2)=C1O

InChI Identifier

InChI=1S/C21H24O13S/c22-10-3-1-2-9(6-10)4-5-11(23)15-12(24)7-13(25)16(18(15)27)21-20(29)19(28)17(26)14(34-21)8-33-35(30,31)32/h1-3,6-7,14,17,19-22,24-29H,4-5,8H2,(H,30,31,32)

InChI Key

PKVOPHXDMWYOLM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Chalcones and dihydrochalcones

Direct Parent

2'-Hydroxy-dihydrochalcones

Alternative Parents

Substituents

2'-hydroxy-dihydrochalcone
Cinnamylphenol
Phenolic glycoside
Alkyl-phenylketone
Glycosyl compound
C-glycosyl compound
Butyrophenone
Acylphloroglucinol derivative
Monosaccharide sulfate
Phloroglucinol derivative
Phenylketone
Benzenetriol
Aryl alkyl ketone
Aryl ketone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Vinylogous acid
Ketone
Secondary alcohol
Ether
Dialkyl ether
Polyol
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0132687)

Plant

Plant (HMDB: HMDB0132687)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.85 g/L	ALOGPS
logP	0.04	ALOGPS
logP	-0.8	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	231.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	116.82 m³·mol⁻¹	ChemAxon
Polarizability	48.65 Å³	ChemAxon
Number of Rings	3	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

HMDB0132687

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB089752

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

131836737

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(3,4,5-trihydroxy-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-2-yl)methoxy]sulfonic acid (CFc000113096)

MOL for CFc000113096 ([(3,4,5-trihydroxy-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-2-yl)methoxy]sulfonic acid)

3D MOL for CFc000113096 ([(3,4,5-trihydroxy-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-2-yl)methoxy]sulfonic acid)

3D SDF for CFc000113096 ([(3,4,5-trihydroxy-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-2-yl)methoxy]sulfonic acid)

3D-SDF for CFc000113096 ([(3,4,5-trihydroxy-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-2-yl)methoxy]sulfonic acid)

PDB for CFc000113096 ([(3,4,5-trihydroxy-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-2-yl)methoxy]sulfonic acid)

3D PDB for CFc000113096 ([(3,4,5-trihydroxy-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-2-yl)methoxy]sulfonic acid)

SMILES for CFc000113096 ([(3,4,5-trihydroxy-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-2-yl)methoxy]sulfonic acid)

INCHI for CFc000113096 ([(3,4,5-trihydroxy-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-2-yl)methoxy]sulfonic acid)

Structure for CFc000113096 ([(3,4,5-trihydroxy-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-2-yl)methoxy]sulfonic acid)

3D Structure for CFc000113096 ([(3,4,5-trihydroxy-6-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)propanoyl]phenyl}oxan-2-yl)methoxy]sulfonic acid)