ChemFOnt: Showing chemical card for {4-[11,14-dihydroxy-6-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-5-yl]-2-methoxyphenyl}oxidanesulfonic acid (CFc000131548)

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

CFc000131548

Molecule Identification

Common Name

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

Definition

{4-[11,14-dihydroxy-6-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-5-yl]-2-methoxyphenyl}oxidanesulfonic acid belongs to the class of organic compounds known as cyclobutane lignans. These are lignans with a structure characterized by to phenylpropanoid units coupled together through the C7-C7' and C8-C8' bonds, forming a cyclobutane ring with the C7, C7', C8', and C8 atoms. Based on a literature review very few articles have been published on {4-[11,14-dihydroxy-6-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-5-yl]-2-methoxyphenyl}oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₂₆H₂₈O₁₅S

Average Molecular Weight

612.56

Monoisotopic Molecular Weight

612.114891376

IUPAC Name

{4-[11,14-dihydroxy-6-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0^{4,7}]tetradecan-5-yl]-2-methoxyphenyl}oxidanesulfonic acid

Traditional Name

{4-[11,14-dihydroxy-6-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0^{4,7}]tetradecan-5-yl]-2-methoxyphenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1C(C2C1C(=O)OCC1(O)OC(CO)C(OC2=O)C1O)C1=CC(OC)=C(OS(O)(=O)=O)C=C1

InChI Identifier

InChI=1S/C26H28O15S/c1-36-15-7-11(3-5-13(15)28)18-19(12-4-6-14(16(8-12)37-2)41-42(33,34)35)21-20(18)24(30)38-10-26(32)23(29)22(39-25(21)31)17(9-27)40-26/h3-8,17-23,27-29,32H,9-10H2,1-2H3,(H,33,34,35)

InChI Key

YFZUEKLIKHFMBQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclobutane lignans. These are lignans with a structure characterized by to phenylpropanoid units coupled together through the C7-C7' and C8-C8' bonds, forming a cyclobutane ring with the C7, C7', C8', and C8 atoms.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Cyclobutane lignans

Sub Class

Not Available

Direct Parent

Cyclobutane lignans

Alternative Parents

Substituents

Cyclobutane lignan skeleton
Lignan lactone
Stilbene
Phenylsulfate
Arylsulfate
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Monosaccharide
Benzenoid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Tetrahydrofuran
Organic sulfuric acid or derivatives
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Lactone
Carboxylic acid derivative
Organoheterocyclic compound
Ether
Oxacycle
Organic oxide
Alcohol
Primary alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	3.4 g/L	ALOGPS
logP	0.68	ALOGPS
logP	-1.7	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	224.81 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	136.43 m³·mol⁻¹	ChemAxon
Polarizability	57.95 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

HMDB0151139

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-[11,14-dihydroxy-6-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-5-yl]-2-methoxyphenyl}oxidanesulfonic acid (CFc000131548)

MOL for CFc000131548 ({4-[11,14-dihydroxy-6-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-5-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D MOL for CFc000131548 ({4-[11,14-dihydroxy-6-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-5-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D SDF for CFc000131548 ({4-[11,14-dihydroxy-6-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-5-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D-SDF for CFc000131548 ({4-[11,14-dihydroxy-6-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-5-yl]-2-methoxyphenyl}oxidanesulfonic acid)

PDB for CFc000131548 ({4-[11,14-dihydroxy-6-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-5-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D PDB for CFc000131548 ({4-[11,14-dihydroxy-6-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-5-yl]-2-methoxyphenyl}oxidanesulfonic acid)

SMILES for CFc000131548 ({4-[11,14-dihydroxy-6-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-5-yl]-2-methoxyphenyl}oxidanesulfonic acid)

INCHI for CFc000131548 ({4-[11,14-dihydroxy-6-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-5-yl]-2-methoxyphenyl}oxidanesulfonic acid)

Structure for CFc000131548 ({4-[11,14-dihydroxy-6-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-5-yl]-2-methoxyphenyl}oxidanesulfonic acid)

3D Structure for CFc000131548 ({4-[11,14-dihydroxy-6-(4-hydroxy-3-methoxyphenyl)-13-(hydroxymethyl)-3,8-dioxo-2,9,12-trioxatricyclo[9.2.1.0⁴,⁷]tetradecan-5-yl]-2-methoxyphenyl}oxidanesulfonic acid)