ChemFOnt: Showing chemical card for ({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methoxy)sulfonic acid (CFc000133786)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:05:45 UTC

Chemfont ID

CFc000133786

Molecule Identification

Common Name

({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methoxy)sulfonic acid

Definition

({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methoxy)sulfonic acid belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on ({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methoxy)sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methoxy)sulfonate	Generator
({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methoxy)sulphonate	Generator
({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methoxy)sulphonic acid	Generator

Chemical Formula

C₃₀H₂₆O₁₅S

Average Molecular Weight

658.58

Monoisotopic Molecular Weight

658.099241311

IUPAC Name

({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methoxy)sulfonic acid

Traditional Name

{6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

[H]C(=C([H])C1=CC=C(O)C=C1)C(=O)OC1C(O)C(O)C(COS(O)(=O)=O)OC1C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C30H26O15S/c31-16-6-1-14(2-7-16)3-10-23(36)45-30-27(38)26(37)22(13-42-46(39,40)41)44-29(30)25-19(34)11-18(33)24-20(35)12-21(43-28(24)25)15-4-8-17(32)9-5-15/h1-12,22,26-27,29-34,37-38H,13H2,(H,39,40,41)/b10-3+

InChI Key

IQOXPXJJMCQZJX-XCVCLJGOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 8-C-glycosides

Alternative Parents

Substituents

Flavonoid-8-c-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Coumaric acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Chromone
C-glycosyl compound
Glycosyl compound
1-benzopyran
Monosaccharide sulfate
Benzopyran
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Pyranone
Fatty acyl
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Pyran
Sulfuric acid monoester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Vinylogous acid
1,2-diol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Ether
Carboxylic acid derivative
Dialkyl ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Alcohol
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	0.58 g/L	ALOGPS
logP	1.78	ALOGPS
logP	0.72	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	246.81 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	157.57 m³·mol⁻¹	ChemAxon
Polarizability	63.04 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0153378

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 ({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methoxy)sulfonic acid (CFc000133786)

MOL for CFc000133786 (({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methoxy)sulfonic acid)

3D MOL for CFc000133786 (({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methoxy)sulfonic acid)

3D SDF for CFc000133786 (({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methoxy)sulfonic acid)

3D-SDF for CFc000133786 (({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methoxy)sulfonic acid)

PDB for CFc000133786 (({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methoxy)sulfonic acid)

3D PDB for CFc000133786 (({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methoxy)sulfonic acid)

SMILES for CFc000133786 (({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methoxy)sulfonic acid)

INCHI for CFc000133786 (({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methoxy)sulfonic acid)

Structure for CFc000133786 (({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methoxy)sulfonic acid)

3D Structure for CFc000133786 (({6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl]-3,4-dihydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl}methoxy)sulfonic acid)