ChemFOnt: Showing chemical card for {4-[2-(4,5-dihydroxy-2-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-5-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-carbonyl]-2-(3-methylbut-2-en-1-yl)phenyl}oxidanesulfonic acid (CFc000120807)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:45:09 UTC

Chemfont ID

CFc000120807

Molecule Identification

Common Name

Definition

{4-[2-(4,5-dihydroxy-2-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-5-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-carbonyl]-2-(3-methylbut-2-en-1-yl)phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(4,5-dihydroxy-2-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-3-one. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -4-O-sulfation-of-phenolic-compound reaction. This -4-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{4-[2-(4,5-dihydroxy-2-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-5-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-carbonyl]-2-(3-methylbut-2-en-1-yl)phenyl}oxidanesulfonate	Generator
{4-[2-(4,5-dihydroxy-2-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-5-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-carbonyl]-2-(3-methylbut-2-en-1-yl)phenyl}oxidanesulphonate	Generator
{4-[2-(4,5-dihydroxy-2-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-5-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-carbonyl]-2-(3-methylbut-2-en-1-yl)phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₄₅H₄₂O₁₃S

Average Molecular Weight

822.88

Monoisotopic Molecular Weight

822.234612586

IUPAC Name

Traditional Name

{4-[2-(4,5-dihydroxy-2-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-5-(3-methylbut-2-en-1-yl)-3-oxo-1-benzofuran-2-carbonyl]-2-(3-methylbut-2-en-1-yl)phenyl}oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=CC2=C(OC(C(=O)C3=CC=C(OS(O)(=O)=O)C(CC=C(C)C)=C3)(C2=O)C2=CC(O)=C(O)C=C2C=C2OC3=C(C=CC(O)=C3CC=C(C)C)C2=O)C=C1O

InChI Identifier

InChI=1S/C45H42O13S/c1-23(2)7-10-26-18-32-39(22-35(26)47)57-45(44(32)52,43(51)28-12-16-38(58-59(53,54)55)27(17-28)11-8-24(3)4)33-21-37(49)36(48)19-29(33)20-40-41(50)31-14-15-34(46)30(42(31)56-40)13-9-25(5)6/h7-9,12,14-22,46-49H,10-11,13H2,1-6H3,(H,53,54,55)

InChI Key

BULGGTJBWBBBHD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Aurone
Stilbene
Alkyl-phenylketone
Phenylsulfate
Arylsulfate
Benzofuran
Coumaran
Phenylketone
Phenoxy compound
Benzoyl
Aryl alkyl ketone
Aryl ketone
Catechol
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Sulfuric acid monoester
Benzenoid
Monocyclic benzene moiety
Sulfate-ester
Sulfuric acid ester
Organic sulfuric acid or derivatives
Ketone
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0140398)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0033 g/L	ALOGPS
logP	4.73	ALOGPS
logP	9.05	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	214.19 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	224.35 m³·mol⁻¹	ChemAxon
Polarizability	85.68 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

HMDB0140398

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-(4,5-dihydroxy-2-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-5-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-carbonyl]-2-(3-methylbut-2-en-1-yl)phenyl}oxidanesulfonic acid (CFc000120807)

MOL for CFc000120807 ({4-[2-(4,5-dihydroxy-2-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-5-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-carbonyl]-2-(3-methylbut-2-en-1-yl)phenyl}oxidanesulfonic acid)

3D MOL for CFc000120807 ({4-[2-(4,5-dihydroxy-2-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-5-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-carbonyl]-2-(3-methylbut-2-en-1-yl)phenyl}oxidanesulfonic acid)

3D SDF for CFc000120807 ({4-[2-(4,5-dihydroxy-2-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-5-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-carbonyl]-2-(3-methylbut-2-en-1-yl)phenyl}oxidanesulfonic acid)

3D-SDF for CFc000120807 ({4-[2-(4,5-dihydroxy-2-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-5-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-carbonyl]-2-(3-methylbut-2-en-1-yl)phenyl}oxidanesulfonic acid)

PDB for CFc000120807 ({4-[2-(4,5-dihydroxy-2-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-5-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-carbonyl]-2-(3-methylbut-2-en-1-yl)phenyl}oxidanesulfonic acid)

3D PDB for CFc000120807 ({4-[2-(4,5-dihydroxy-2-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-5-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-carbonyl]-2-(3-methylbut-2-en-1-yl)phenyl}oxidanesulfonic acid)

SMILES for CFc000120807 ({4-[2-(4,5-dihydroxy-2-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-5-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-carbonyl]-2-(3-methylbut-2-en-1-yl)phenyl}oxidanesulfonic acid)

INCHI for CFc000120807 ({4-[2-(4,5-dihydroxy-2-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-5-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-carbonyl]-2-(3-methylbut-2-en-1-yl)phenyl}oxidanesulfonic acid)

Structure for CFc000120807 ({4-[2-(4,5-dihydroxy-2-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-5-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-carbonyl]-2-(3-methylbut-2-en-1-yl)phenyl}oxidanesulfonic acid)

3D Structure for CFc000120807 ({4-[2-(4,5-dihydroxy-2-{[6-hydroxy-7-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-ylidene]methyl}phenyl)-6-hydroxy-5-(3-methylbut-2-en-1-yl)-3-oxo-2,3-dihydro-1-benzofuran-2-carbonyl]-2-(3-methylbut-2-en-1-yl)phenyl}oxidanesulfonic acid)