ChemFOnt: Showing chemical card for {4-[(1E)-3-({5-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid (CFc000115291)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:36:49 UTC

Chemfont ID

CFc000115291

Molecule Identification

Common Name

{4-[(1E)-3-({5-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-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-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-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-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-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-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-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-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-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-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-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

CAS Registry Number

None

SMILES

[H]\C(=C(\[H])C1=CC=C(OS(O)(=O)=O)C=C1)C(=O)OCC1(O)COC(OC2C(OC3=CC=C(C=C3)C([H])=C([H])C(=O)C3=C(O)C=C(O)C=C3)OC(CO)C(O)C2O)C1O

InChI Identifier

InChI=1S/C35H36O18S/c36-16-27-29(41)30(42)31(33(51-27)50-22-8-1-19(2-9-22)5-13-25(38)24-12-7-21(37)15-26(24)39)52-34-32(43)35(44,18-49-34)17-48-28(40)14-6-20-3-10-23(11-4-20)53-54(45,46)47/h1-15,27,29-34,36-37,39,41-44H,16-18H2,(H,45,46,47)/b13-5?,14-6+

InChI Key

SREVTUVETRXZQV-LWRQWQDBSA-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
2'-hydroxychalcone
Phenolic glycoside
Linear 1,3-diarylpropanoid
Cinnamylphenol
Cinnamic acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Phenylsulfate
Arylsulfate
Benzoyl
Phenoxy compound
Phenol ether
Resorcinol
Styrene
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Fatty acyl
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Monocyclic benzene moiety
Oxane
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Vinylogous acid
Acryloyl-group
Enone
Tetrahydrofuran
Tertiary alcohol
Organic sulfuric acid or derivatives
Ketone
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Acetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0134882)

Plant

Plant (HMDB: HMDB0134882)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	1.36	ALOGPS
logP	0.35	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	285.5 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	183.17 m³·mol⁻¹	ChemAxon
Polarizability	76.11 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

HMDB0134882

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB091873

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-[(1E)-3-({5-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid (CFc000115291)

MOL for CFc000115291 ({4-[(1E)-3-({5-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D MOL for CFc000115291 ({4-[(1E)-3-({5-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D SDF for CFc000115291 ({4-[(1E)-3-({5-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D-SDF for CFc000115291 ({4-[(1E)-3-({5-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

PDB for CFc000115291 ({4-[(1E)-3-({5-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D PDB for CFc000115291 ({4-[(1E)-3-({5-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

SMILES for CFc000115291 ({4-[(1E)-3-({5-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

INCHI for CFc000115291 ({4-[(1E)-3-({5-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

Structure for CFc000115291 ({4-[(1E)-3-({5-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)

3D Structure for CFc000115291 ({4-[(1E)-3-({5-[(2-{4-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl]phenoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-3,4-dihydroxyoxolan-3-yl}methoxy)-3-oxoprop-1-en-1-yl]phenyl}oxidanesulfonic acid)