ChemFOnt: Showing chemical card for 3-[4-hydroxy-3-(sulfooxy)phenyl]-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid (CFc000145923)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:25:09 UTC

Chemfont ID

CFc000145923

Molecule Identification

Common Name

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

Definition

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

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[4-Hydroxy-3-(sulfooxy)phenyl]-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoate	Generator
3-[4-Hydroxy-3-(sulphooxy)phenyl]-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoate	Generator
3-[4-Hydroxy-3-(sulphooxy)phenyl]-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid	Generator

Chemical Formula

C₂₄H₂₆O₁₆S

Average Molecular Weight

602.52

Monoisotopic Molecular Weight

602.094155931

IUPAC Name

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

Traditional Name

3-[4-hydroxy-3-(sulfooxy)phenyl]-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic 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)=O

InChI Identifier

InChI=1S/C24H26O16S/c25-10-18-20(29)21(30)22(31)24(39-18)38-15-7-11(1-4-13(15)26)3-6-19(28)37-17(23(32)33)9-12-2-5-14(27)16(8-12)40-41(34,35)36/h1-8,17-18,20-22,24-27,29-31H,9-10H2,(H,32,33)(H,34,35,36)/b6-3-

InChI Key

SIRLJVUCXHLFLN-UTCJRWHESA-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
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hexose monosaccharide
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
3-phenylpropanoic-acid
Phenylsulfate
Arylsulfate
Phenoxy compound
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Benzenoid
Oxane
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Primary alcohol
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	1.58 g/L	ALOGPS
logP	0.03	ALOGPS
logP	-1.1	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	267.04 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	133.09 m³·mol⁻¹	ChemAxon
Polarizability	53.34 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

HMDB0165515

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 3-[4-hydroxy-3-(sulfooxy)phenyl]-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid (CFc000145923)

MOL for CFc000145923 (3-[4-hydroxy-3-(sulfooxy)phenyl]-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid)

3D MOL for CFc000145923 (3-[4-hydroxy-3-(sulfooxy)phenyl]-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid)

3D SDF for CFc000145923 (3-[4-hydroxy-3-(sulfooxy)phenyl]-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid)

3D-SDF for CFc000145923 (3-[4-hydroxy-3-(sulfooxy)phenyl]-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid)

PDB for CFc000145923 (3-[4-hydroxy-3-(sulfooxy)phenyl]-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid)

3D PDB for CFc000145923 (3-[4-hydroxy-3-(sulfooxy)phenyl]-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid)

SMILES for CFc000145923 (3-[4-hydroxy-3-(sulfooxy)phenyl]-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid)

INCHI for CFc000145923 (3-[4-hydroxy-3-(sulfooxy)phenyl]-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid)

Structure for CFc000145923 (3-[4-hydroxy-3-(sulfooxy)phenyl]-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid)

3D Structure for CFc000145923 (3-[4-hydroxy-3-(sulfooxy)phenyl]-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}propanoic acid)