ChemFOnt: Showing chemical card for 6-{4-[11,14-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000131547)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:01:43 UTC

Chemfont ID

CFc000131547

Molecule Identification

Common Name

6-{4-[11,14-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{4-[11,14-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Based on a literature review very few articles have been published on 6-{4-[11,14-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{4-[11,14-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0,]tetradecan-6-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
6-{4-[11,14-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₃₂H₃₆O₁₈

Average Molecular Weight

708.622

Monoisotopic Molecular Weight

708.190164319

IUPAC Name

6-{4-[11,14-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0^{4,7}]tetradecan-6-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{4-[11,14-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0^{4,7}]tetradecan-6-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1C(C2C1C(=O)OC1C(CO)OC(O)(COC2=O)C1O)C1=CC(OC)=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1

InChI Identifier

InChI=1S/C32H36O18/c1-44-15-7-11(3-5-13(15)34)19-18(20-21(19)30(42)48-25-17(9-33)50-32(43,27(25)38)10-46-29(20)41)12-4-6-14(16(8-12)45-2)47-31-24(37)22(35)23(36)26(49-31)28(39)40/h3-8,17-27,31,33-38,43H,9-10H2,1-2H3,(H,39,40)

InChI Key

HRUVECAFDYNRCE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Lignan glycoside
Stilbene glycoside
Cyclobutane lignan skeleton
Lignan lactone
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Tricarboxylic acid or derivatives
Methoxybenzene
Phenoxy compound
Phenol ether
Anisole
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Hydroxy acid
Monocyclic benzene moiety
Monosaccharide
Oxane
Pyran
Benzenoid
Fatty acyl
Tetrahydrofuran
Lactone
Hemiacetal
Carboxylic acid ester
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Carboxylic acid
Ether
Acetal
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.16 g/L	ALOGPS
logP	0.23	ALOGPS
logP	-1.2	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	277.66 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	158.45 m³·mol⁻¹	ChemAxon
Polarizability	68.35 Å³	ChemAxon
Number of Rings	6	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

HMDB0151138

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-{4-[11,14-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000131547)

MOL for CFc000131547 (6-{4-[11,14-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000131547 (6-{4-[11,14-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000131547 (6-{4-[11,14-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000131547 (6-{4-[11,14-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000131547 (6-{4-[11,14-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000131547 (6-{4-[11,14-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000131547 (6-{4-[11,14-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000131547 (6-{4-[11,14-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000131547 (6-{4-[11,14-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000131547 (6-{4-[11,14-dihydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)