ChemFOnt: Showing chemical card for {4-[14-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenyl}oxidanesulfonic acid (CFc000131543)

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

CFc000131543

Molecule Identification

Common Name

Definition

{4-[14-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenyl}oxidanesulfonic 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 {4-[14-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-[14-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0,]tetradecan-6-yl]-2-methoxyphenyl}oxidanesulfonate	Generator
{4-[14-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0,]tetradecan-6-yl]-2-methoxyphenyl}oxidanesulphonate	Generator
{4-[14-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0,]tetradecan-6-yl]-2-methoxyphenyl}oxidanesulphonic acid	Generator
{4-[14-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenyl}oxidanesulfonate	Generator
{4-[14-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenyl}oxidanesulphonate	Generator
{4-[14-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₃₂H₃₈O₂₀S

Average Molecular Weight

774.7

Monoisotopic Molecular Weight

774.167714798

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H38O20S/c1-45-16-7-12(3-5-14(16)35)21-20(13-4-6-15(17(8-13)46-2)52-53(42,43)44)22-23(21)30(41)49-27-19(10-34)50-32(28(27)39,11-47-29(22)40)51-31-26(38)25(37)24(36)18(9-33)48-31/h3-8,18-28,31,33-39H,9-11H2,1-2H3,(H,42,43,44)

InChI Key

MCDORBQSMPRAHM-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

Stilbene glycoside
Lignan glycoside
Cyclobutane lignan skeleton
Lignan lactone
Phenylsulfate
O-glycosyl compound
Disaccharide
Glycosyl compound
Methoxyphenol
Arylsulfate
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Alkyl aryl ether
Ketal
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Sulfuric acid ester
Oxane
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Acetal
Carboxylic acid derivative
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
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	7.61 g/L	ALOGPS
logP	0.34	ALOGPS
logP	-3.5	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	303.96 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	168.84 m³·mol⁻¹	ChemAxon
Polarizability	73.87 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

HMDB0151134

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 {4-[14-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenyl}oxidanesulfonic acid (CFc000131543)

MOL for CFc000131543 ({4-[14-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D MOL for CFc000131543 ({4-[14-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D SDF for CFc000131543 ({4-[14-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D-SDF for CFc000131543 ({4-[14-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenyl}oxidanesulfonic acid)

PDB for CFc000131543 ({4-[14-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D PDB for CFc000131543 ({4-[14-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenyl}oxidanesulfonic acid)

SMILES for CFc000131543 ({4-[14-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenyl}oxidanesulfonic acid)

INCHI for CFc000131543 ({4-[14-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenyl}oxidanesulfonic acid)

Structure for CFc000131543 ({4-[14-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D Structure for CFc000131543 ({4-[14-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-11-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-6-yl]-2-methoxyphenyl}oxidanesulfonic acid)