ChemFOnt: Showing chemical card for [5,6-bis(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-14-yl]oxidanesulfonic acid (CFc000131545)

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

CFc000131545

Molecule Identification

Common Name

[5,6-bis(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-14-yl]oxidanesulfonic acid

Definition

[5,6-bis(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-14-yl]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 [5,6-bis(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-14-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[5,6-Bis(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-14-yl]oxidanesulfonate	Generator
[5,6-Bis(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-14-yl]oxidanesulphonate	Generator
[5,6-Bis(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-14-yl]oxidanesulphonic acid	Generator
[5,6-Bis(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-14-yl]oxidanesulfonate	Generator
[5,6-Bis(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-14-yl]oxidanesulphonate	Generator
[5,6-Bis(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-14-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₃₂H₃₈O₂₀S

Average Molecular Weight

774.7

Monoisotopic Molecular Weight

774.167714798

IUPAC Name

[5,6-bis(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^{4,7}]tetradecan-14-yl]oxidanesulfonic acid

Traditional Name

[5,6-bis(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^{4,7}]tetradecan-14-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1C(C2C1C(=O)OCC1(OC3OC(CO)C(O)C(O)C3O)OC(CO)C(OC2=O)C1OS(O)(=O)=O)C1=CC(OC)=C(O)C=C1

InChI Identifier

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

InChI Key

LPVKOTYLWBBFJV-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
Disaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Ketal
Alkyl aryl ether
Phenol
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Sulfuric acid monoester
Sulfate-ester
Oxane
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Tetrahydrofuran
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Polyol
Acetal
Oxacycle
Primary alcohol
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	12.2 g/L	ALOGPS
logP	0.43	ALOGPS
logP	-2.8	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-1.9	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	73.12 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

HMDB0151136

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 [5,6-bis(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-14-yl]oxidanesulfonic acid (CFc000131545)

MOL for CFc000131545 ([5,6-bis(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-14-yl]oxidanesulfonic acid)

3D MOL for CFc000131545 ([5,6-bis(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-14-yl]oxidanesulfonic acid)

3D SDF for CFc000131545 ([5,6-bis(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-14-yl]oxidanesulfonic acid)

3D-SDF for CFc000131545 ([5,6-bis(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-14-yl]oxidanesulfonic acid)

PDB for CFc000131545 ([5,6-bis(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-14-yl]oxidanesulfonic acid)

3D PDB for CFc000131545 ([5,6-bis(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-14-yl]oxidanesulfonic acid)

SMILES for CFc000131545 ([5,6-bis(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-14-yl]oxidanesulfonic acid)

INCHI for CFc000131545 ([5,6-bis(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-14-yl]oxidanesulfonic acid)

Structure for CFc000131545 ([5,6-bis(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-14-yl]oxidanesulfonic acid)

3D Structure for CFc000131545 ([5,6-bis(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-14-yl]oxidanesulfonic acid)