ChemFOnt: Showing chemical card for [2-hydroxy-5-(2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid (CFc000145948)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:25:11 UTC

Chemfont ID

CFc000145948

Molecule Identification

Common Name

[2-hydroxy-5-(2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid

Definition

[2-hydroxy-5-(2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on [2-hydroxy-5-(2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[2-Hydroxy-5-(2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonate	Generator
[2-Hydroxy-5-(2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)phenyl]oxidanesulphonate	Generator
[2-Hydroxy-5-(2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)phenyl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₅H₂₈O₁₆S

Average Molecular Weight

616.54

Monoisotopic Molecular Weight

616.109805996

IUPAC Name

[2-hydroxy-5-(2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid

Traditional Name

[2-hydroxy-5-(2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/[H])C1=CC(OC2OC(CO)C(O)C(O)C2O)=C(O)C=C1)C(=O)OC(CC1=CC(OS(O)(=O)=O)=C(O)C=C1)C(=O)OC

InChI Identifier

InChI=1S/C25H28O16S/c1-37-24(33)18(10-13-3-6-15(28)17(9-13)41-42(34,35)36)38-20(29)7-4-12-2-5-14(27)16(8-12)39-25-23(32)22(31)21(30)19(11-26)40-25/h2-9,18-19,21-23,25-28,30-32H,10-11H2,1H3,(H,34,35,36)/b7-4-

InChI Key

FGOLKTKWERPHAC-DAXSKMNVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
Hexose monosaccharide
Coumaric acid or derivatives
Cinnamic acid or derivatives
O-glycosyl compound
Phenylsulfate
Arylsulfate
Phenoxy compound
Styrene
Phenol ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Sulfuric acid ester
Oxane
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Monosaccharide
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Organic sulfuric acid or derivatives
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Organic oxide
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	1.38 g/L	ALOGPS
logP	-0.01	ALOGPS
logP	-0.99	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	256.04 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	137.86 m³·mol⁻¹	ChemAxon
Polarizability	55.59 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

HMDB0165540

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-hydroxy-5-(2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid (CFc000145948)

MOL for CFc000145948 ([2-hydroxy-5-(2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid)

3D MOL for CFc000145948 ([2-hydroxy-5-(2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid)

3D SDF for CFc000145948 ([2-hydroxy-5-(2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid)

3D-SDF for CFc000145948 ([2-hydroxy-5-(2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid)

PDB for CFc000145948 ([2-hydroxy-5-(2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid)

3D PDB for CFc000145948 ([2-hydroxy-5-(2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid)

SMILES for CFc000145948 ([2-hydroxy-5-(2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid)

INCHI for CFc000145948 ([2-hydroxy-5-(2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid)

Structure for CFc000145948 ([2-hydroxy-5-(2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid)

3D Structure for CFc000145948 ([2-hydroxy-5-(2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}-3-methoxy-3-oxopropyl)phenyl]oxidanesulfonic acid)