ChemFOnt: Showing chemical card for {1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propoxy}sulfonic acid (CFc000112648)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:32:55 UTC

Chemfont ID

CFc000112648

Molecule Identification

Common Name

{1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propoxy}sulfonic acid

Definition

{1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2h-chromen-4-yl]propoxy}sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 5,7-dihydroxy-4-(1-hydroxypropyl)-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2h-chromen-2-one. It is generated by Sulfotransferase 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
{1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propoxy}sulfonate	Generator
{1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propoxy}sulphonate	Generator
{1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propoxy}sulphonic acid	Generator

Chemical Formula

C₂₂H₂₈O₉S

Average Molecular Weight

468.52

Monoisotopic Molecular Weight

468.145403656

IUPAC Name

{1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propoxy}sulfonic acid

Traditional Name

1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxochromen-4-yl]propoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C2=C1OC(=O)C=C2C(CC)OS(O)(=O)=O

InChI Identifier

InChI=1S/C22H28O9S/c1-6-12(5)19(24)18-21(26)13(9-8-11(3)4)20(25)17-14(10-16(23)30-22(17)18)15(7-2)31-32(27,28)29/h8,10,12,15,25-26H,6-7,9H2,1-5H3,(H,27,28,29)

InChI Key

AIAISXVXSJNEHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

7-hydroxycoumarins

Alternative Parents

Substituents

7-hydroxycoumarin
Butyrophenone
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Pyranone
Pyran
Sulfuric acid monoester
Sulfate-ester
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Heteroaromatic compound
Vinylogous acid
Lactone
Ketone
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0132239)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	1.44	ALOGPS
logP	4.81	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	118.95 m³·mol⁻¹	ChemAxon
Polarizability	47.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0132239

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 {1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propoxy}sulfonic acid (CFc000112648)

MOL for CFc000112648 ({1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propoxy}sulfonic acid)

3D MOL for CFc000112648 ({1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propoxy}sulfonic acid)

3D SDF for CFc000112648 ({1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propoxy}sulfonic acid)

3D-SDF for CFc000112648 ({1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propoxy}sulfonic acid)

PDB for CFc000112648 ({1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propoxy}sulfonic acid)

3D PDB for CFc000112648 ({1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propoxy}sulfonic acid)

SMILES for CFc000112648 ({1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propoxy}sulfonic acid)

INCHI for CFc000112648 ({1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propoxy}sulfonic acid)

Structure for CFc000112648 ({1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propoxy}sulfonic acid)

3D Structure for CFc000112648 ({1-[5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-8-(2-methylbutanoyl)-2-oxo-2H-chromen-4-yl]propoxy}sulfonic acid)