ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{[3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid (CFc000134770)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:07:17 UTC

Chemfont ID

CFc000134770

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{[3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{[3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{[3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{[3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₁₆H₁₈O₁₀

Average Molecular Weight

370.31

Monoisotopic Molecular Weight

370.08999678

IUPAC Name

3,4,5-trihydroxy-6-{[3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{[3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(C=CC(=O)OC2OC(C(O)C(O)C2O)C(O)=O)=C1O

InChI Identifier

InChI=1S/C16H18O10/c1-24-8-4-2-3-7(10(8)18)5-6-9(17)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,18-21H,1H3,(H,22,23)

InChI Key

GEFLQKDBQCBECV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acid glycosides

Alternative Parents

Substituents

Hydroxycinnamic acid glycoside
O-cinnamoyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid
Cinnamic acid ester
Methoxyphenol
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Styrene
Alkyl aryl ether
Fatty acid ester
Beta-hydroxy acid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Hydroxy acid
Oxane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Fatty acyl
Pyran
Dicarboxylic acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Ether
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
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	5.3 g/L	ALOGPS
logP	-0.11	ALOGPS
logP	-0.04	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	83.8 m³·mol⁻¹	ChemAxon
Polarizability	35.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0154362

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 3,4,5-trihydroxy-6-{[3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid (CFc000134770)

MOL for CFc000134770 (3,4,5-trihydroxy-6-{[3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)

3D MOL for CFc000134770 (3,4,5-trihydroxy-6-{[3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)

3D SDF for CFc000134770 (3,4,5-trihydroxy-6-{[3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)

3D-SDF for CFc000134770 (3,4,5-trihydroxy-6-{[3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)

PDB for CFc000134770 (3,4,5-trihydroxy-6-{[3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)

3D PDB for CFc000134770 (3,4,5-trihydroxy-6-{[3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)

SMILES for CFc000134770 (3,4,5-trihydroxy-6-{[3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)

INCHI for CFc000134770 (3,4,5-trihydroxy-6-{[3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)

Structure for CFc000134770 (3,4,5-trihydroxy-6-{[3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)

3D Structure for CFc000134770 (3,4,5-trihydroxy-6-{[3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxane-2-carboxylic acid)