ChemFOnt: Showing chemical card for (4,5-dihydroxy-2-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenoxy}oxan-3-yl)oxidanesulfonic acid (CFc000134678)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:07:09 UTC

Chemfont ID

CFc000134678

Molecule Identification

Common Name

(4,5-dihydroxy-2-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenoxy}oxan-3-yl)oxidanesulfonic acid

Definition

(4,5-dihydroxy-2-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenoxy}oxan-3-yl)oxidanesulfonic acid belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Based on a literature review very few articles have been published on (4,5-dihydroxy-2-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenoxy}oxan-3-yl)oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4,5-Dihydroxy-2-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenoxy}oxan-3-yl)oxidanesulfonate	Generator
(4,5-Dihydroxy-2-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenoxy}oxan-3-yl)oxidanesulphonate	Generator
(4,5-Dihydroxy-2-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenoxy}oxan-3-yl)oxidanesulphonic acid	Generator

Chemical Formula

C₂₀H₂₀O₁₃S

Average Molecular Weight

500.43

Monoisotopic Molecular Weight

500.062461878

IUPAC Name

(4,5-dihydroxy-2-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenoxy}oxan-3-yl)oxidanesulfonic acid

Traditional Name

(4,5-dihydroxy-2-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenoxy}oxan-3-yl)oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

OC1COC(OC2=C(O)C=C(O)C(C(=O)C=CC3=CC(O)=CC=C3)=C2O)C(OS(O)(=O)=O)C1O

InChI Identifier

InChI=1S/C20H20O13S/c21-10-3-1-2-9(6-10)4-5-11(22)15-12(23)7-13(24)18(17(15)27)32-20-19(33-34(28,29)30)16(26)14(25)8-31-20/h1-7,14,16,19-21,23-27H,8H2,(H,28,29,30)

InChI Key

NOPSJIQHFWOISX-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
2'-hydroxychalcone
Linear 1,3-diarylpropanoid
Cinnamylphenol
Phenolic glycoside
Hydroxycinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
Acylphloroglucinol derivative
Phloroglucinol derivative
Benzenetriol
4-alkoxyphenol
Phenol ether
Benzoyl
Aryl ketone
Phenoxy compound
Styrene
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid monoester
Sulfate-ester
Monosaccharide
Alkyl sulfate
Sulfuric acid ester
Benzenoid
Monocyclic benzene moiety
Oxane
Acryloyl-group
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Organic sulfuric acid or derivatives
1,2-diol
Ketone
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.74 g/L	ALOGPS
logP	0.41	ALOGPS
logP	0.016	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.4	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	220.51 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	112.96 m³·mol⁻¹	ChemAxon
Polarizability	45.76 Å³	ChemAxon
Number of Rings	3	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

HMDB0154270

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 (4,5-dihydroxy-2-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenoxy}oxan-3-yl)oxidanesulfonic acid (CFc000134678)

MOL for CFc000134678 ((4,5-dihydroxy-2-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenoxy}oxan-3-yl)oxidanesulfonic acid)

3D MOL for CFc000134678 ((4,5-dihydroxy-2-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenoxy}oxan-3-yl)oxidanesulfonic acid)

3D SDF for CFc000134678 ((4,5-dihydroxy-2-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenoxy}oxan-3-yl)oxidanesulfonic acid)

3D-SDF for CFc000134678 ((4,5-dihydroxy-2-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenoxy}oxan-3-yl)oxidanesulfonic acid)

PDB for CFc000134678 ((4,5-dihydroxy-2-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenoxy}oxan-3-yl)oxidanesulfonic acid)

3D PDB for CFc000134678 ((4,5-dihydroxy-2-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenoxy}oxan-3-yl)oxidanesulfonic acid)

SMILES for CFc000134678 ((4,5-dihydroxy-2-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenoxy}oxan-3-yl)oxidanesulfonic acid)

INCHI for CFc000134678 ((4,5-dihydroxy-2-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenoxy}oxan-3-yl)oxidanesulfonic acid)

Structure for CFc000134678 ((4,5-dihydroxy-2-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenoxy}oxan-3-yl)oxidanesulfonic acid)

3D Structure for CFc000134678 ((4,5-dihydroxy-2-{2,4,6-trihydroxy-3-[3-(3-hydroxyphenyl)prop-2-enoyl]phenoxy}oxan-3-yl)oxidanesulfonic acid)