ChemFOnt: Showing chemical card for [5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid (CFc000131884)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:02:22 UTC

Chemfont ID

CFc000131884

Molecule Identification

Common Name

[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid

Definition

[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid belongs to the class of organic compounds known as 3-sulfated flavonoids. These are flavonoids that are sulfated at the 3-ring position of the flavonoid skeleton. Based on a literature review very few articles have been published on [5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[5,6,7-Trihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonate	Generator
[5,6,7-Trihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulphonate	Generator
[5,6,7-Trihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₆H₁₄O₁₀S

Average Molecular Weight

398.34

Monoisotopic Molecular Weight

398.030767825

IUPAC Name

[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid

Traditional Name

[5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-2,3-dihydro-1-benzopyran-3-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC1=C2OC(C(OS(O)(=O)=O)C(=O)C2=C(O)C(O)=C1O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C16H14O10S/c1-6-10(18)13(21)11(19)9-12(20)16(26-27(22,23)24)15(25-14(6)9)7-2-4-8(17)5-3-7/h2-5,15-19,21H,1H3,(H,22,23,24)

InChI Key

GZLLRBGPVWXSLS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-sulfated flavonoids. These are flavonoids that are sulfated at the 3-ring position of the flavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Sulfated flavonoids

Direct Parent

3-sulfated flavonoids

Alternative Parents

Substituents

3-sulfated flavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
6-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Flavanonol
Hydroxyflavonoid
Flavan
Chromone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid monoester
Alkyl sulfate
Sulfate-ester
Sulfuric acid ester
Benzenoid
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Vinylogous acid
Ketone
Polyol
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.61 g/L	ALOGPS
logP	0.57	ALOGPS
logP	2.38	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	170.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.64 m³·mol⁻¹	ChemAxon
Polarizability	36.13 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	No	ChemAxon

External Links

HMDB ID

HMDB0151475

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 [5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid (CFc000131884)

MOL for CFc000131884 ([5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

3D MOL for CFc000131884 ([5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

3D SDF for CFc000131884 ([5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000131884 ([5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

PDB for CFc000131884 ([5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

3D PDB for CFc000131884 ([5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

SMILES for CFc000131884 ([5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

INCHI for CFc000131884 ([5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

Structure for CFc000131884 ([5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

3D Structure for CFc000131884 ([5,6,7-trihydroxy-2-(4-hydroxyphenyl)-8-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)