ChemFOnt: Showing chemical card for {[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-18-yl]methoxy}sulfonic acid (CFc000156909)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:43:16 UTC

Chemfont ID

CFc000156909

Molecule Identification

Common Name

Definition

{[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-18-yl]methoxy}sulfonic acid belongs to the class of organic compounds known as disaccharide sulfates. These are disaccharides carrying one or more sulfate group on a sugar unit. Based on a literature review very few articles have been published on {[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-18-yl]methoxy}sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0,.0,]nonadeca-5,7,9-trien-18-yl]methoxy}sulfonate	Generator
{[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0,.0,]nonadeca-5,7,9-trien-18-yl]methoxy}sulphonate	Generator
{[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0,.0,]nonadeca-5,7,9-trien-18-yl]methoxy}sulphonic acid	Generator
{[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-18-yl]methoxy}sulfonate	Generator
{[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-18-yl]methoxy}sulphonate	Generator
{[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-18-yl]methoxy}sulphonic acid	Generator

Chemical Formula

C₃₀H₃₄O₂₀S

Average Molecular Weight

746.64

Monoisotopic Molecular Weight

746.136414669

IUPAC Name

{[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0^{4,12}.0^{5,10}]nonadeca-5,7,9-trien-18-yl]methoxy}sulfonic acid

Traditional Name

[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0^{4,12}.0^{5,10}]nonadeca-5,7,9-trien-18-yl]methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1C2C(C3=CC(O)=C(O)C=C13)C(=O)OC1C(O)C(COC2=O)OC1(COS(O)(=O)=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C30H34O20S/c1-44-16-4-10(2-3-13(16)32)19-11-5-14(33)15(34)6-12(11)20-21(19)27(39)45-8-18-23(36)26(48-28(20)40)30(49-18,9-46-51(41,42)43)50-29-25(38)24(37)22(35)17(7-31)47-29/h2-6,17-26,29,31-38H,7-9H2,1H3,(H,41,42,43)

InChI Key

QETUJVOKNIMPMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as disaccharide sulfates. These are disaccharides carrying one or more sulfate group on a sugar unit.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Disaccharide sulfates

Alternative Parents

Substituents

Disaccharide sulfate
O-glycosyl compound
Glycosyl compound
Methoxyphenol
Indane
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Tetrahydrofuran
Organic sulfuric acid or derivatives
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
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	18.4 g/L	ALOGPS
logP	0.16	ALOGPS
logP	-3.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	314.96 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	160.25 m³·mol⁻¹	ChemAxon
Polarizability	69.1 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

HMDB0176501

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 {[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-18-yl]methoxy}sulfonic acid (CFc000156909)

MOL for CFc000156909 ({[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-18-yl]methoxy}sulfonic acid)

3D MOL for CFc000156909 ({[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-18-yl]methoxy}sulfonic acid)

3D SDF for CFc000156909 ({[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-18-yl]methoxy}sulfonic acid)

3D-SDF for CFc000156909 ({[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-18-yl]methoxy}sulfonic acid)

PDB for CFc000156909 ({[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-18-yl]methoxy}sulfonic acid)

3D PDB for CFc000156909 ({[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-18-yl]methoxy}sulfonic acid)

SMILES for CFc000156909 ({[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-18-yl]methoxy}sulfonic acid)

INCHI for CFc000156909 ({[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-18-yl]methoxy}sulfonic acid)

Structure for CFc000156909 ({[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-18-yl]methoxy}sulfonic acid)

3D Structure for CFc000156909 ({[7,8,19-trihydroxy-11-(4-hydroxy-3-methoxyphenyl)-3,13-dioxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,14,17-trioxatetracyclo[14.2.1.0⁴,¹².0⁵,¹⁰]nonadeca-5,7,9-trien-18-yl]methoxy}sulfonic acid)