ChemFOnt: Showing chemical card for {5-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-6-(2,4-dihydroxyphenyl)-4-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-2-methylcyclohex-2-en-1-yl}oxidanesulfonic acid (CFc000106700)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:24:14 UTC

Chemfont ID

CFc000106700

Molecule Identification

Common Name

{5-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-6-(2,4-dihydroxyphenyl)-4-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-2-methylcyclohex-2-en-1-yl}oxidanesulfonic acid

Definition

{5-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-6-(2,4-dihydroxyphenyl)-4-{4-[(e)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-2-methylcyclohex-2-en-1-yl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-(2,4-dihydroxyphenyl)-4-hydroxy-3-methylcyclohex-2-en-1-yl}-5-[(e)-2-(2,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol. It is generated by Sulfotransferase family cytosolic 2B member 1 (O00204) and Sulfotransferase enzymes via a sulfation-of-secondary-alcohol reaction. This sulfation-of-secondary-alcohol occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{5-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-6-(2,4-dihydroxyphenyl)-4-{4-[(e)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-2-methylcyclohex-2-en-1-yl}oxidanesulfonate	Generator
{5-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-6-(2,4-dihydroxyphenyl)-4-{4-[(e)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-2-methylcyclohex-2-en-1-yl}oxidanesulphonate	Generator
{5-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-6-(2,4-dihydroxyphenyl)-4-{4-[(e)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-2-methylcyclohex-2-en-1-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₃₉H₃₈O₁₃S

Average Molecular Weight

746.78

Monoisotopic Molecular Weight

746.203312458

IUPAC Name

{5-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-6-(2,4-dihydroxyphenyl)-4-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-2-methylcyclohex-2-en-1-yl}oxidanesulfonic acid

Traditional Name

{5-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-6-(2,4-dihydroxyphenyl)-4-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-2-methylcyclohex-2-en-1-yl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

[H]\C(=C(\[H])C1=C(O)C=C(O)C=C1)C1=CC(O)=C(C2C=C(C)C(OS(O)(=O)=O)C(C2C(=O)C2=C(O)C(CC=C(C)C)=C(O)C=C2)C2=C(O)C=C(O)C=C2)C(O)=C1

InChI Identifier

InChI=1S/C39H38O13S/c1-19(2)4-10-26-29(42)13-12-27(37(26)47)38(48)35-28(14-20(3)39(52-53(49,50)51)36(35)25-11-9-24(41)18-31(25)44)34-32(45)15-21(16-33(34)46)5-6-22-7-8-23(40)17-30(22)43/h4-9,11-18,28,35-36,39-47H,10H2,1-3H3,(H,49,50,51)/b6-5+

InChI Key

HPTGYBMFISUIJC-AATRIKPKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Stilbene
Alkyl-phenylketone
Phenylketone
Resorcinol
Styrene
Aryl ketone
Aryl alkyl ketone
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Vinylogous acid
Ketone
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

Endogenous (HMDB: HMDB0126291)

Plant

Plant (HMDB: HMDB0126291)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	3.28	ALOGPS
logP	7.56	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	242.51 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	199.32 m³·mol⁻¹	ChemAxon
Polarizability	76.59 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

HMDB0126291

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB085166

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

131832724

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {5-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-6-(2,4-dihydroxyphenyl)-4-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-2-methylcyclohex-2-en-1-yl}oxidanesulfonic acid (CFc000106700)

MOL for CFc000106700 ({5-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-6-(2,4-dihydroxyphenyl)-4-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-2-methylcyclohex-2-en-1-yl}oxidanesulfonic acid)

3D MOL for CFc000106700 ({5-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-6-(2,4-dihydroxyphenyl)-4-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-2-methylcyclohex-2-en-1-yl}oxidanesulfonic acid)

3D SDF for CFc000106700 ({5-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-6-(2,4-dihydroxyphenyl)-4-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-2-methylcyclohex-2-en-1-yl}oxidanesulfonic acid)

3D-SDF for CFc000106700 ({5-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-6-(2,4-dihydroxyphenyl)-4-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-2-methylcyclohex-2-en-1-yl}oxidanesulfonic acid)

PDB for CFc000106700 ({5-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-6-(2,4-dihydroxyphenyl)-4-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-2-methylcyclohex-2-en-1-yl}oxidanesulfonic acid)

3D PDB for CFc000106700 ({5-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-6-(2,4-dihydroxyphenyl)-4-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-2-methylcyclohex-2-en-1-yl}oxidanesulfonic acid)

SMILES for CFc000106700 ({5-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-6-(2,4-dihydroxyphenyl)-4-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-2-methylcyclohex-2-en-1-yl}oxidanesulfonic acid)

INCHI for CFc000106700 ({5-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-6-(2,4-dihydroxyphenyl)-4-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-2-methylcyclohex-2-en-1-yl}oxidanesulfonic acid)

Structure for CFc000106700 ({5-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-6-(2,4-dihydroxyphenyl)-4-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-2-methylcyclohex-2-en-1-yl}oxidanesulfonic acid)

3D Structure for CFc000106700 ({5-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-6-(2,4-dihydroxyphenyl)-4-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-2-methylcyclohex-2-en-1-yl}oxidanesulfonic acid)