ChemFOnt: Showing chemical card for {5-[(1E)-3-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid (CFc000132581)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:03:37 UTC

Chemfont ID

CFc000132581

Molecule Identification

Common Name

{5-[(1E)-3-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid

Definition

{5-[(1E)-3-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Based on a literature review very few articles have been published on {5-[(1E)-3-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{5-[(1E)-3-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonate	Generator
{5-[(1E)-3-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulphonate	Generator
{5-[(1E)-3-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₄H₁₆O₁₁S

Average Molecular Weight

512.44

Monoisotopic Molecular Weight

512.041332509

IUPAC Name

{5-[(1E)-3-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid

Traditional Name

{5-[(1E)-3-[4-(5,7-dihydroxy-4-oxochromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(OS(O)(=O)=O)=C(O)C=C1)C(=O)OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C24H16O11S/c25-15-10-18(27)24-19(28)12-20(34-22(24)11-15)14-3-5-16(6-4-14)33-23(29)8-2-13-1-7-17(26)21(9-13)35-36(30,31)32/h1-12,25-27H,(H,30,31,32)/b8-2+

InChI Key

SVWQJUMAYXNEGK-KRXBUXKQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

Hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Cinnamic acid ester
Hydroxycinnamic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Phenylsulfate
Chromone
1-benzopyran
Phenol ester
Arylsulfate
Benzopyran
Phenoxy compound
Styrene
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Pyran
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Heteroaromatic compound
Organic sulfuric acid or derivatives
Enoate ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
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	0.02 g/L	ALOGPS
logP	2.38	ALOGPS
logP	4.78	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	176.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	126.44 m³·mol⁻¹	ChemAxon
Polarizability	49.53 Å³	ChemAxon
Number of Rings	4	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

HMDB0152172

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-[(1E)-3-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid (CFc000132581)

MOL for CFc000132581 ({5-[(1E)-3-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D MOL for CFc000132581 ({5-[(1E)-3-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D SDF for CFc000132581 ({5-[(1E)-3-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D-SDF for CFc000132581 ({5-[(1E)-3-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

PDB for CFc000132581 ({5-[(1E)-3-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D PDB for CFc000132581 ({5-[(1E)-3-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

SMILES for CFc000132581 ({5-[(1E)-3-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

INCHI for CFc000132581 ({5-[(1E)-3-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

Structure for CFc000132581 ({5-[(1E)-3-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)

3D Structure for CFc000132581 ({5-[(1E)-3-[4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]-3-oxoprop-1-en-1-yl]-2-hydroxyphenyl}oxidanesulfonic acid)