ChemFOnt: Showing chemical card for [(4-{2-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid (CFc000134577)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:06:59 UTC

Chemfont ID

CFc000134577

Molecule Identification

Common Name

[(4-{2-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid

Definition

[(4-{2-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on [(4-{2-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(4-{2-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl}-2-methylbut-2-en-1-yl)oxy]sulfonate	Generator
[(4-{2-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl}-2-methylbut-2-en-1-yl)oxy]sulphonate	Generator
[(4-{2-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl}-2-methylbut-2-en-1-yl)oxy]sulphonic acid	Generator

Chemical Formula

C₂₄H₃₀O₈S

Average Molecular Weight

478.56

Monoisotopic Molecular Weight

478.1661391

IUPAC Name

[(4-{2-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid

Traditional Name

(4-{2-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl}-2-methylbut-2-en-1-yl)oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(CCC2=CC(O)=C(O)C=C2)C(CC=C(C)COS(O)(=O)=O)=C(O)C=C1O

InChI Identifier

InChI=1S/C24H30O8S/c1-15(2)4-8-19-18(10-6-17-7-11-21(25)24(28)12-17)20(23(27)13-22(19)26)9-5-16(3)14-32-33(29,30)31/h4-5,7,11-13,25-28H,6,8-10,14H2,1-3H3,(H,29,30,31)

InChI Key

WWBLDZVHMFSAAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Catechol
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	2.15	ALOGPS
logP	5.53	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	144.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	128.57 m³·mol⁻¹	ChemAxon
Polarizability	50.08 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0154169

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-{2-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid (CFc000134577)

MOL for CFc000134577 ([(4-{2-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid)

3D MOL for CFc000134577 ([(4-{2-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid)

3D SDF for CFc000134577 ([(4-{2-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid)

3D-SDF for CFc000134577 ([(4-{2-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid)

PDB for CFc000134577 ([(4-{2-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid)

3D PDB for CFc000134577 ([(4-{2-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid)

SMILES for CFc000134577 ([(4-{2-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid)

INCHI for CFc000134577 ([(4-{2-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid)

Structure for CFc000134577 ([(4-{2-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid)

3D Structure for CFc000134577 ([(4-{2-[2-(3,4-dihydroxyphenyl)ethyl]-4,6-dihydroxy-3-(3-methylbut-2-en-1-yl)phenyl}-2-methylbut-2-en-1-yl)oxy]sulfonic acid)