ChemFOnt: Showing chemical card for 6-{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxy-3-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000143366)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:20:45 UTC

Chemfont ID

CFc000143366

Molecule Identification

Common Name

6-{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxy-3-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxy-3-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Based on a literature review very few articles have been published on 6-{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxy-3-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxy-3-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₈H₃₆O₁₃

Average Molecular Weight

580.583

Monoisotopic Molecular Weight

580.215591219

IUPAC Name

6-{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxy-3-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxy-3-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)C1OC(C(C)C1C)C1=CC(OC)=C(O)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1

InChI Identifier

InChI=1S/C28H36O13/c1-11-12(2)24(14-9-17(36-4)25(38-6)18(10-14)37-5)40-23(11)13-7-15(35-3)19(29)16(8-13)39-28-22(32)20(30)21(31)26(41-28)27(33)34/h7-12,20-24,26,28-32H,1-6H3,(H,33,34)

InChI Key

XZUQNCWWWBZVPQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Furanoid lignan
Tetrahydrofuran lignan
7,7p-epoxylignan
Dibenzylbutane lignan skeleton
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Phenol
Alkyl aryl ether
Beta-hydroxy acid
Oxane
Monocyclic benzene moiety
Hydroxy acid
Pyran
Monosaccharide
Benzenoid
Tetrahydrofuran
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Organoheterocyclic compound
Ether
Polyol
Acetal
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen 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	0.27 g/L	ALOGPS
logP	2.47	ALOGPS
logP	1.64	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	139.89 m³·mol⁻¹	ChemAxon
Polarizability	57.87 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

HMDB0162958

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-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxy-3-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000143366)

MOL for CFc000143366 (6-{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxy-3-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000143366 (6-{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxy-3-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000143366 (6-{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxy-3-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000143366 (6-{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxy-3-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000143366 (6-{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxy-3-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000143366 (6-{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxy-3-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000143366 (6-{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxy-3-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000143366 (6-{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxy-3-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000143366 (6-{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxy-3-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000143366 (6-{5-[3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]-2-hydroxy-3-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)