ChemFOnt: Showing chemical card for [2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid (CFc000106424)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:23:49 UTC

Chemfont ID

CFc000106424

Molecule Identification

Common Name

[2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid

Definition

[2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxo-4h-chromen-2-yl)-3,4-dihydro-2h-1-benzopyran-3-yl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3,5,7-trihydroxy-2-(3-hydroxy-2,2-dimethyl-3,4-dihydro-2h-1-benzopyran-6-yl)-4h-chromen-4-one. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes 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-Dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonate	Generator
[2,2-Dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulphonate	Generator
[2,2-Dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₀H₁₈O₁₀S

Average Molecular Weight

450.41

Monoisotopic Molecular Weight

450.062067954

IUPAC Name

[2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid

Traditional Name

[2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxochromen-2-yl)-3,4-dihydro-1-benzopyran-3-yl]oxidanesulfonic acid

CAS Registry Number

None

SMILES

CC1(C)OC2=C(CC1OS(O)(=O)=O)C=C(C=C2)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C20H18O10S/c1-20(2)15(30-31(25,26)27)6-10-5-9(3-4-13(10)29-20)19-18(24)17(23)16-12(22)7-11(21)8-14(16)28-19/h3-5,7-8,15,21-22,24H,6H2,1-2H3,(H,25,26,27)

InChI Key

NCGZPVXFXOXWJL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3'-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

3'-prenylated flavones

Alternative Parents

Substituents

3'-prenylated flavone
Pyranoflavonoid
3-hydroxyflavone
Hydroxyflavonoid
3-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
2,2-dimethyl-1-benzopyran
Chromone
1-benzopyran
Chromane
Benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl aryl ether
Sulfate-ester
Sulfuric acid monoester
Pyran
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Heteroaromatic compound
Vinylogous acid
Organic sulfuric acid or derivatives
Ether
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0126015)

Plant

Plant (HMDB: HMDB0126015)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	1.04	ALOGPS
logP	2.77	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	159.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	107.68 m³·mol⁻¹	ChemAxon
Polarizability	43.46 Å³	ChemAxon
Number of Rings	4	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

HMDB0126015

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084893

KNApSAcK ID

Not Available

Chemspider ID

74851831

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131832481

PDB ID

Not Available

ChEBI ID

185440

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid (CFc000106424)

MOL for CFc000106424 ([2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

3D MOL for CFc000106424 ([2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

3D SDF for CFc000106424 ([2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000106424 ([2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

PDB for CFc000106424 ([2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

3D PDB for CFc000106424 ([2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

SMILES for CFc000106424 ([2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

INCHI for CFc000106424 ([2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

Structure for CFc000106424 ([2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

3D Structure for CFc000106424 ([2,2-dimethyl-6-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)