ChemFOnt: Showing chemical card for [2-ethyl-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid (CFc000108278)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:26:32 UTC

Chemfont ID

CFc000108278

Molecule Identification

Common Name

[2-ethyl-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid

Definition

[2-ethyl-5-(3,5,7-trihydroxy-3,4-dihydro-2h-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-(4-ethyl-3-hydroxyphenyl)-3,4-dihydro-2h-1-benzopyran-3,5,7-triol. It is generated by Sulfotransferase 1A3 (P0DMM9) and Sulfotransferase enzymes via a -3-O-sulfation-of-phenolic-compound reaction. This -3-O-sulfation-of-phenolic-compound occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[2-Ethyl-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonate	Generator
[2-Ethyl-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulphonate	Generator
[2-Ethyl-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₇H₁₈O₈S

Average Molecular Weight

382.38

Monoisotopic Molecular Weight

382.072238714

IUPAC Name

[2-ethyl-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid

Traditional Name

[2-ethyl-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid

CAS Registry Number

None

SMILES

CCC1=C(OS(O)(=O)=O)C=C(C=C1)C1OC2=CC(O)=CC(O)=C2CC1O

InChI Identifier

InChI=1S/C17H18O8S/c1-2-9-3-4-10(5-15(9)25-26(21,22)23)17-14(20)8-12-13(19)6-11(18)7-16(12)24-17/h3-7,14,17-20H,2,8H2,1H3,(H,21,22,23)

InChI Key

OXFXXYAULUPCNV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavan-3-ols. These are flavans that bear and hydroxyl group at position 3 (B ring), but not at position 4.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Flavan-3-ols

Alternative Parents

Substituents

Flavan-3-ol
Hydroxyflavonoid
3-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Phenylsulfate
Benzopyran
Chromane
1-benzopyran
Arylsulfate
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Benzenoid
Monocyclic benzene moiety
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0127869)

Plant

Plant (HMDB: HMDB0127869)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.67 g/L	ALOGPS
logP	0.34	ALOGPS
logP	0.71	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.65 m³·mol⁻¹	ChemAxon
Polarizability	36.56 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0127869

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB086729

KNApSAcK ID

Not Available

Chemspider ID

74852054

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131834218

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [2-ethyl-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid (CFc000108278)

MOL for CFc000108278 ([2-ethyl-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

3D MOL for CFc000108278 ([2-ethyl-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

3D SDF for CFc000108278 ([2-ethyl-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

3D-SDF for CFc000108278 ([2-ethyl-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

PDB for CFc000108278 ([2-ethyl-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

3D PDB for CFc000108278 ([2-ethyl-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

SMILES for CFc000108278 ([2-ethyl-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

INCHI for CFc000108278 ([2-ethyl-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

Structure for CFc000108278 ([2-ethyl-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)

3D Structure for CFc000108278 ([2-ethyl-5-(3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid)