ChemFOnt: Showing chemical card for {4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenyl}oxidanesulfonic acid (CFc000106223)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:23:31 UTC

Chemfont ID

CFc000106223

Molecule Identification

Common Name

{4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenyl}oxidanesulfonic acid

Definition

{4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2h-1-benzopyran-6-yl)-3-oxopropyl]phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 1-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2h-1-benzopyran-6-yl)-3-(4-hydroxyphenyl)propan-1-one. 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-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenyl}oxidanesulfonate	Generator
{4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenyl}oxidanesulphonate	Generator
{4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₁H₂₄O₉S

Average Molecular Weight

452.47

Monoisotopic Molecular Weight

452.114103527

IUPAC Name

{4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenyl}oxidanesulfonic acid

Traditional Name

{4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-6-yl)-3-oxopropyl]phenyl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

COC1=CC2=C(C(O)CC(C)(C)O2)C(O)=C1C(=O)CCC1=CC=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C21H24O9S/c1-21(2)11-15(23)19-17(29-21)10-16(28-3)18(20(19)24)14(22)9-6-12-4-7-13(8-5-12)30-31(25,26)27/h4-5,7-8,10,15,23-24H,6,9,11H2,1-3H3,(H,25,26,27)

InChI Key

SVIKBAHAIAEYAN-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
2,2-dimethyl-1-benzopyran
Butyrophenone
Phenylsulfate
Arylsulfate
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Benzenoid
Sulfuric acid ester
Organic sulfuric acid or derivatives
Vinylogous acid
Ketone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0125814)

Plant

Plant (HMDB: HMDB0125814)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	0.33	ALOGPS
logP	1	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.1 m³·mol⁻¹	ChemAxon
Polarizability	45.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0125814

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084692

KNApSAcK ID

Not Available

Chemspider ID

74851763

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131832280

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenyl}oxidanesulfonic acid (CFc000106223)

MOL for CFc000106223 ({4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000106223 ({4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000106223 ({4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000106223 ({4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenyl}oxidanesulfonic acid)

PDB for CFc000106223 ({4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000106223 ({4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenyl}oxidanesulfonic acid)

SMILES for CFc000106223 ({4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenyl}oxidanesulfonic acid)

INCHI for CFc000106223 ({4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenyl}oxidanesulfonic acid)

Structure for CFc000106223 ({4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000106223 ({4-[3-(4,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl)-3-oxopropyl]phenyl}oxidanesulfonic acid)