ChemFOnt: Showing chemical card for [5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid (CFc000114271)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:35:19 UTC

Chemfont ID

CFc000114271

Molecule Identification

Common Name

[5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid

Definition

[5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4-yl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2h-1-benzopyran-4,5,7-triol. 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
[5,7-Dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonate	Generator
[5,7-Dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulphonate	Generator
[5,7-Dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₆H₁₆O₉S

Average Molecular Weight

384.36

Monoisotopic Molecular Weight

384.051503269

IUPAC Name

[5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid

Traditional Name

[5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid

CAS Registry Number

None

SMILES

COC1=CC(O)=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1OS(O)(=O)=O

InChI Identifier

InChI=1S/C16H16O9S/c1-23-9-2-3-10(12(18)6-9)11-7-24-14-5-8(17)4-13(19)15(14)16(11)25-26(20,21)22/h2-6,11,16-19H,7H2,1H3,(H,20,21,22)

InChI Key

YMLQLNWXCVHDEM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

4'-O-methylated isoflavonoids

Alternative Parents

Substituents

4p-methoxyisoflavonoid
Hydroxyisoflavonoid
Isoflavanol
Isoflavan
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Ether
Organoheterocyclic compound
Oxacycle
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0133862)

Plant

Plant (HMDB: HMDB0133862)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.61 g/L	ALOGPS
logP	0.17	ALOGPS
logP	1.6	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	88.81 m³·mol⁻¹	ChemAxon
Polarizability	35.51 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

HMDB0133862

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB090891

KNApSAcK ID

Not Available

Chemspider ID

74853475

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131837670

PDB ID

Not Available

ChEBI ID

193273

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid (CFc000114271)

MOL for CFc000114271 ([5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

3D MOL for CFc000114271 ([5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

3D SDF for CFc000114271 ([5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

3D-SDF for CFc000114271 ([5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

PDB for CFc000114271 ([5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

3D PDB for CFc000114271 ([5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

SMILES for CFc000114271 ([5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

INCHI for CFc000114271 ([5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

Structure for CFc000114271 ([5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)

3D Structure for CFc000114271 ([5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-yl]oxidanesulfonic acid)