ChemFOnt: Showing chemical card for 6-[5-(2-carboxy-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}ethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000145920)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:25:08 UTC

Chemfont ID

CFc000145920

Molecule Identification

Common Name

6-[5-(2-carboxy-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}ethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[5-(2-carboxy-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}ethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic 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 6-[5-(2-carboxy-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}ethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[5-(2-Carboxy-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}ethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₀H₃₄O₁₉

Average Molecular Weight

698.583

Monoisotopic Molecular Weight

698.169428875

IUPAC Name

6-[5-(2-carboxy-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}ethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[5-(2-carboxy-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}ethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic 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(OC2OC(C(O)C(O)C2O)C(O)=O)=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C30H34O19/c31-10-18-20(35)21(36)24(39)29(48-18)46-15-7-11(1-4-13(15)32)3-6-19(34)45-17(27(41)42)9-12-2-5-14(33)16(8-12)47-30-25(40)22(37)23(38)26(49-30)28(43)44/h1-8,17-18,20-26,29-33,35-40H,9-10H2,(H,41,42)(H,43,44)/b6-3-

InChI Key

BCAWHKQHMBWMAP-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
O-glycosyl compound
3-phenylpropanoic-acid
Tricarboxylic acid or derivatives
Phenoxy compound
Phenol ether
Styrene
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Pyran
Hydroxy acid
Monosaccharide
Fatty acyl
Oxane
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Primary alcohol
Carbonyl group
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	1.41 g/L	ALOGPS
logP	-0.33	ALOGPS
logP	-1.2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.77	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	319.89 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	155.11 m³·mol⁻¹	ChemAxon
Polarizability	63.1 Å³	ChemAxon
Number of Rings	4	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

HMDB0165512

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-(2-carboxy-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}ethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000145920)

MOL for CFc000145920 (6-[5-(2-carboxy-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}ethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000145920 (6-[5-(2-carboxy-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}ethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000145920 (6-[5-(2-carboxy-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}ethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000145920 (6-[5-(2-carboxy-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}ethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000145920 (6-[5-(2-carboxy-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}ethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000145920 (6-[5-(2-carboxy-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}ethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000145920 (6-[5-(2-carboxy-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}ethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000145920 (6-[5-(2-carboxy-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}ethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000145920 (6-[5-(2-carboxy-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}ethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000145920 (6-[5-(2-carboxy-2-{[(2Z)-3-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}ethyl)-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)