ChemFOnt: Showing chemical card for {[(2E)-4-{2,6-dihydroxy-3-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenyl}-2-methylbut-2-en-1-yl]oxy}sulfonic acid (CFc000120792)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:45:08 UTC

Chemfont ID

CFc000120792

Molecule Identification

Common Name

{[(2E)-4-{2,6-dihydroxy-3-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenyl}-2-methylbut-2-en-1-yl]oxy}sulfonic acid

Definition

{[(2e)-4-{2,6-dihydroxy-3-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2h-chromen-3-yl]phenyl}-2-methylbut-2-en-1-yl]oxy}sulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-{2,4-dihydroxy-3-[(2e)-4-hydroxy-3-methylbut-2-en-1-yl]phenyl}-7-hydroxy-8-(3-methylbut-2-en-1-yl)-2h-chromen-2-one. It is generated by Sulfotransferase enzyme via a sulfation-of-primary-alcohol reaction. This sulfation-of-primary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[(2E)-4-{2,6-dihydroxy-3-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenyl}-2-methylbut-2-en-1-yl]oxy}sulfonate	Generator
{[(2E)-4-{2,6-dihydroxy-3-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenyl}-2-methylbut-2-en-1-yl]oxy}sulphonate	Generator
{[(2E)-4-{2,6-dihydroxy-3-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenyl}-2-methylbut-2-en-1-yl]oxy}sulphonic acid	Generator

Chemical Formula

C₂₅H₂₆O₉S

Average Molecular Weight

502.53

Monoisotopic Molecular Weight

502.129753591

IUPAC Name

{[(2E)-4-{2,6-dihydroxy-3-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenyl}-2-methylbut-2-en-1-yl]oxy}sulfonic acid

Traditional Name

[(2E)-4-{2,6-dihydroxy-3-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxochromen-3-yl]phenyl}-2-methylbut-2-en-1-yl]oxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC1=C(O)C=CC(=C1O)C1=CC2=C(OC1=O)C(CC=C(C)C)=C(O)C=C2)=C(\C)COS(O)(=O)=O

InChI Identifier

InChI=1S/C25H26O9S/c1-14(2)4-7-19-22(27)10-6-16-12-20(25(29)34-24(16)19)17-9-11-21(26)18(23(17)28)8-5-15(3)13-33-35(30,31)32/h4-6,9-12,26-28H,7-8,13H2,1-3H3,(H,30,31,32)/b15-5+

InChI Key

ACOLDUKIKXIVAG-PJQLUOCWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyisoflavonoids. These are organic compounds containing an isoflavonoid skeleton carrying one or more hydroxyl groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Hydroxyisoflavonoids

Direct Parent

Hydroxyisoflavonoids

Alternative Parents

Substituents

Isoflav-3-enone skeleton
Hydroxyisoflavonoid
7-hydroxycoumarin
Hydroxycoumarin
Coumarin
1-benzopyran
Benzopyran
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Pyran
Organic sulfuric acid or derivatives
Heteroaromatic compound
Lactone
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140383)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.024 g/L	ALOGPS
logP	2.21	ALOGPS
logP	4.77	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132.2 m³·mol⁻¹	ChemAxon
Polarizability	51.88 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0140383

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 {[(2E)-4-{2,6-dihydroxy-3-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenyl}-2-methylbut-2-en-1-yl]oxy}sulfonic acid (CFc000120792)

MOL for CFc000120792 ({[(2E)-4-{2,6-dihydroxy-3-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenyl}-2-methylbut-2-en-1-yl]oxy}sulfonic acid)

3D MOL for CFc000120792 ({[(2E)-4-{2,6-dihydroxy-3-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenyl}-2-methylbut-2-en-1-yl]oxy}sulfonic acid)

3D SDF for CFc000120792 ({[(2E)-4-{2,6-dihydroxy-3-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenyl}-2-methylbut-2-en-1-yl]oxy}sulfonic acid)

3D-SDF for CFc000120792 ({[(2E)-4-{2,6-dihydroxy-3-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenyl}-2-methylbut-2-en-1-yl]oxy}sulfonic acid)

PDB for CFc000120792 ({[(2E)-4-{2,6-dihydroxy-3-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenyl}-2-methylbut-2-en-1-yl]oxy}sulfonic acid)

3D PDB for CFc000120792 ({[(2E)-4-{2,6-dihydroxy-3-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenyl}-2-methylbut-2-en-1-yl]oxy}sulfonic acid)

SMILES for CFc000120792 ({[(2E)-4-{2,6-dihydroxy-3-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenyl}-2-methylbut-2-en-1-yl]oxy}sulfonic acid)

INCHI for CFc000120792 ({[(2E)-4-{2,6-dihydroxy-3-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenyl}-2-methylbut-2-en-1-yl]oxy}sulfonic acid)

Structure for CFc000120792 ({[(2E)-4-{2,6-dihydroxy-3-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenyl}-2-methylbut-2-en-1-yl]oxy}sulfonic acid)

3D Structure for CFc000120792 ({[(2E)-4-{2,6-dihydroxy-3-[7-hydroxy-8-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-3-yl]phenyl}-2-methylbut-2-en-1-yl]oxy}sulfonic acid)