ChemFOnt: Showing chemical card for {4-[(1E)-3-{[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid (CFc000115338)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:36:53 UTC

Chemfont ID

CFc000115338

Molecule Identification

Common Name

{4-[(1E)-3-{[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid

Definition

{4-[(1e)-3-{[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2h-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of [5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2h-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate. 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-[(1E)-3-{[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonate	Generator
{4-[(1E)-3-{[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}-3-oxoprop-1-en-1-yl]phenyl}oxidanesulphonate	Generator
{4-[(1E)-3-{[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}-3-oxoprop-1-en-1-yl]phenyl}oxidanesulphonic acid	Generator

Chemical Formula

C₃₅H₃₆O₁₈S

Average Molecular Weight

776.72

Monoisotopic Molecular Weight

776.162235493

IUPAC Name

Traditional Name

{4-[(1E)-3-{[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

[H]\C(=C(\[H])C1=CC=C(OS(O)(=O)=O)C=C1)C(=O)OCC1(O)COC(OC2C(O)C(O)C(CO)OC2OC2=CC=C(C=C2)C2CC(=O)C3=C(O2)C=C(O)C=C3)C1O

InChI Identifier

InChI=1S/C35H36O18S/c36-15-27-29(40)30(41)31(33(51-27)49-21-9-4-19(5-10-21)25-14-24(38)23-11-6-20(37)13-26(23)50-25)52-34-32(42)35(43,17-48-34)16-47-28(39)12-3-18-1-7-22(8-2-18)53-54(44,45)46/h1-13,25,27,29-34,36-37,40-43H,14-17H2,(H,44,45,46)/b12-3+

InChI Key

ZXHXSXMHPFNVDF-KGVSQERTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glycosides

Alternative Parents

Substituents

Flavonoid o-glycoside
Flavonoid-4p-o-glycoside
Hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Flavan
Phenolic glycoside
Cinnamic acid ester
Cinnamic acid or derivatives
Phenylsulfate
O-glycosyl compound
Glycosyl compound
Disaccharide
Chromone
Benzopyran
Chromane
Arylsulfate
1-benzopyran
Phenol ether
Styrene
Aryl ketone
Aryl alkyl ketone
Phenoxy compound
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Oxane
Organic sulfuric acid or derivatives
Tertiary alcohol
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Ether
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0134929)

Plant

Plant (HMDB: HMDB0134929)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.42 g/L	ALOGPS
logP	1.23	ALOGPS
logP	-0.79	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	274.5 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	179.66 m³·mol⁻¹	ChemAxon
Polarizability	75.91 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

HMDB0134929

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB091919

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

131838615

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {4-[(1E)-3-{[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid (CFc000115338)

MOL for CFc000115338 ({4-[(1E)-3-{[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000115338 ({4-[(1E)-3-{[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000115338 ({4-[(1E)-3-{[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000115338 ({4-[(1E)-3-{[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

PDB for CFc000115338 ({4-[(1E)-3-{[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000115338 ({4-[(1E)-3-{[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

SMILES for CFc000115338 ({4-[(1E)-3-{[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

INCHI for CFc000115338 ({4-[(1E)-3-{[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

Structure for CFc000115338 ({4-[(1E)-3-{[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000115338 ({4-[(1E)-3-{[5-({4,5-dihydroxy-2-[4-(7-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenoxy]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)