ChemFOnt: Showing chemical card for [(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulfonic acid (CFc000130771)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:00:27 UTC

Chemfont ID

CFc000130771

Molecule Identification

Common Name

[(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulfonic acid

Definition

[(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulfonic acid belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position. Based on a literature review very few articles have been published on [(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1,]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulfonate	Generator
[(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1,]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulphonate	Generator
[(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1,]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulphonic acid	Generator
[(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulfonate	Generator
[(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulphonate	Generator
[(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulphonic acid	Generator

Chemical Formula

C₃₂H₄₄O₁₈S

Average Molecular Weight

748.75

Monoisotopic Molecular Weight

748.224835751

IUPAC Name

[(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulfonic acid

Traditional Name

(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1^{2,6}]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC2OC(COC3OC(O)(COS(O)(=O)=O)C(O)C3O)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1

InChI Identifier

InChI=1S/C32H44O18S/c1-44-27-19-12-16(5-3-4-6-17(33)9-7-15-8-10-20(34)18(19)11-15)26(28(27)45-2)49-31-24(37)23(36)22(35)21(48-31)13-46-30-25(38)29(39)32(40,50-30)14-47-51(41,42)43/h8,10-12,17,21-25,29-31,33-40H,3-7,9,13-14H2,1-2H3,(H,41,42,43)

InChI Key

OKUZEMRCUYFIIJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Cyclic diarylheptanoids

Direct Parent

Meta,meta-bridged biphenyls

Alternative Parents

Substituents

Meta,meta-bridged biphenyl
Phenolic glycoside
Disaccharide sulfate
Disaccharide
Glycosyl compound
O-glycosyl compound
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Oxane
Sulfuric acid monoester
Sulfate-ester
Benzenoid
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	2.63 g/L	ALOGPS
logP	0.81	ALOGPS
logP	-1.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	280.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	171.09 m³·mol⁻¹	ChemAxon
Polarizability	72.92 Å³	ChemAxon
Number of Rings	5	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

HMDB0150362

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-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulfonic acid (CFc000130771)

MOL for CFc000130771 ([(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulfonic acid)

3D MOL for CFc000130771 ([(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulfonic acid)

3D SDF for CFc000130771 ([(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulfonic acid)

3D-SDF for CFc000130771 ([(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulfonic acid)

PDB for CFc000130771 ([(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulfonic acid)

3D PDB for CFc000130771 ([(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulfonic acid)

SMILES for CFc000130771 ([(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulfonic acid)

INCHI for CFc000130771 ([(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulfonic acid)

Structure for CFc000130771 ([(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulfonic acid)

3D Structure for CFc000130771 ([(5-{[6-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-2,3,4-trihydroxyoxolan-2-yl)methoxy]sulfonic acid)