ChemFOnt: Showing chemical card for (2,6-dihydroxy-3-{1-oxo-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl}phenyl)oxidanesulfonic acid (CFc000131007)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:00:49 UTC

Chemfont ID

CFc000131007

Molecule Identification

Common Name

(2,6-dihydroxy-3-{1-oxo-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl}phenyl)oxidanesulfonic acid

Definition

(2,6-dihydroxy-3-{1-oxo-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl}phenyl)oxidanesulfonic acid belongs to the class of organic compounds known as alpha-methyldeoxybenzoin flavonoids. These are flavonoids with a structure based on a 1,2-diphenyl-2-propan-2-one. Based on a literature review very few articles have been published on (2,6-dihydroxy-3-{1-oxo-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl}phenyl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2,6-Dihydroxy-3-{1-oxo-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl}phenyl)oxidanesulfonate	Generator
(2,6-Dihydroxy-3-{1-oxo-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl}phenyl)oxidanesulphonate	Generator
(2,6-Dihydroxy-3-{1-oxo-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl}phenyl)oxidanesulphonic acid	Generator

Chemical Formula

C₂₀H₂₂O₁₀S

Average Molecular Weight

454.45

Monoisotopic Molecular Weight

454.093368082

IUPAC Name

(2,6-dihydroxy-3-{1-oxo-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl}phenyl)oxidanesulfonic acid

Traditional Name

(2,6-dihydroxy-3-{1-oxo-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl}phenyl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C(=O)C1=C(O)C=C(O)C(CC=C(C)C)=C1O)C1=C(O)C(OS(O)(=O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C20H22O10S/c1-9(2)4-5-12-14(22)8-15(23)16(18(12)25)17(24)10(3)11-6-7-13(21)20(19(11)26)30-31(27,28)29/h4,6-8,10,21-23,25-26H,5H2,1-3H3,(H,27,28,29)

InChI Key

RGCJCIBAOZPXQQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-methyldeoxybenzoin flavonoids. These are flavonoids with a structure based on a 1,2-diphenyl-2-propan-2-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Alpha-methyldeoxybenzoin flavonoids

Sub Class

Not Available

Direct Parent

Alpha-methyldeoxybenzoin flavonoids

Alternative Parents

Substituents

Alpha-methyldeoxybenzoin flavonoid
Stilbene
Alkyl-phenylketone
Phenylsulfate
Acylphloroglucinol derivative
Arylsulfate
Phloroglucinol derivative
Phenylpropane
Benzenetriol
Phenylketone
Aryl alkyl ketone
Aryl ketone
Phenoxy compound
Benzoyl
Resorcinol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Vinylogous acid
Ketone
Polyol
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	1.74	ALOGPS
logP	5.94	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	-2.6	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.82 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.88 m³·mol⁻¹	ChemAxon
Polarizability	42.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0150598

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 (2,6-dihydroxy-3-{1-oxo-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl}phenyl)oxidanesulfonic acid (CFc000131007)

MOL for CFc000131007 ((2,6-dihydroxy-3-{1-oxo-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl}phenyl)oxidanesulfonic acid)

3D MOL for CFc000131007 ((2,6-dihydroxy-3-{1-oxo-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl}phenyl)oxidanesulfonic acid)

3D SDF for CFc000131007 ((2,6-dihydroxy-3-{1-oxo-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl}phenyl)oxidanesulfonic acid)

3D-SDF for CFc000131007 ((2,6-dihydroxy-3-{1-oxo-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl}phenyl)oxidanesulfonic acid)

PDB for CFc000131007 ((2,6-dihydroxy-3-{1-oxo-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl}phenyl)oxidanesulfonic acid)

3D PDB for CFc000131007 ((2,6-dihydroxy-3-{1-oxo-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl}phenyl)oxidanesulfonic acid)

SMILES for CFc000131007 ((2,6-dihydroxy-3-{1-oxo-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl}phenyl)oxidanesulfonic acid)

INCHI for CFc000131007 ((2,6-dihydroxy-3-{1-oxo-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl}phenyl)oxidanesulfonic acid)

Structure for CFc000131007 ((2,6-dihydroxy-3-{1-oxo-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl}phenyl)oxidanesulfonic acid)

3D Structure for CFc000131007 ((2,6-dihydroxy-3-{1-oxo-1-[2,4,6-trihydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propan-2-yl}phenyl)oxidanesulfonic acid)