ChemFOnt: Showing chemical card for [4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid (CFc000130767)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:00:26 UTC

Chemfont ID

CFc000130767

Molecule Identification

Common Name

[4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid

Definition

[4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic 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 [4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonate	Generator
[4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulphonate	Generator
[4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulphonic acid	Generator
[4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonate	Generator
[4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulphonate	Generator
[4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulphonic acid	Generator

Chemical Formula

C₃₄H₄₀O₁₇S

Average Molecular Weight

752.74

Monoisotopic Molecular Weight

752.198621002

IUPAC Name

[4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid

Traditional Name

[4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC2OC(COC(=O)C3=CC(O)=C(OS(O)(=O)=O)C(O)=C3)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1

InChI Identifier

InChI=1S/C34H40O17S/c1-46-30-21-12-17(5-3-4-6-19(35)9-7-16-8-10-22(36)20(21)11-16)29(32(30)47-2)50-34-28(41)27(40)26(39)25(49-34)15-48-33(42)18-13-23(37)31(24(38)14-18)51-52(43,44)45/h8,10-14,19,25-28,34-41H,3-7,9,15H2,1-2H3,(H,43,44,45)

InChI Key

YRVXUSAMNYDKOZ-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
Gallic acid or derivatives
O-glycosyl compound
Glycosyl compound
Phenylsulfate
M-hydroxybenzoic acid ester
Benzoate ester
Arylsulfate
Benzoic acid or derivatives
Anisole
Phenoxy compound
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Sulfuric acid monoester
Sulfate-ester
Oxane
Sulfuric acid ester
Monosaccharide
Benzenoid
Organic sulfuric acid or derivatives
Secondary alcohol
Carboxylic acid ester
Polyol
Ether
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	0.31 g/L	ALOGPS
logP	1.24	ALOGPS
logP	2.03	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-2.7	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	268.43 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	178.94 m³·mol⁻¹	ChemAxon
Polarizability	73.39 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

HMDB0150358

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-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid (CFc000130767)

MOL for CFc000130767 ([4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid)

3D MOL for CFc000130767 ([4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid)

3D SDF for CFc000130767 ([4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid)

3D-SDF for CFc000130767 ([4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid)

PDB for CFc000130767 ([4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid)

3D PDB for CFc000130767 ([4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid)

SMILES for CFc000130767 ([4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid)

INCHI for CFc000130767 ([4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid)

Structure for CFc000130767 ([4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid)

3D Structure for CFc000130767 ([4-({[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}carbonyl)-2,6-dihydroxyphenyl]oxidanesulfonic acid)