ChemFOnt: Showing chemical card for [5-(3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid (CFc000115500)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:37:08 UTC

Chemfont ID

CFc000115500

Molecule Identification

Common Name

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

Definition

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

Chemical Formula

C₁₅H₁₄O₈S

Average Molecular Weight

354.33

Monoisotopic Molecular Weight

354.040938585

IUPAC Name

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

Traditional Name

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

CAS Registry Number

None

SMILES

OC1CC2=C(OC1C1=CC(OS(O)(=O)=O)=C(O)C=C1)C=C(O)C=C2

InChI Identifier

InChI=1S/C15H14O8S/c16-10-3-1-8-5-12(18)15(22-13(8)7-10)9-2-4-11(17)14(6-9)23-24(19,20)21/h1-4,6-7,12,15-18H,5H2,(H,19,20,21)

InChI Key

CJRDKRHDOHZLGG-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

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0135091)

Plant

Plant (HMDB: HMDB0135091)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.12 g/L	ALOGPS
logP	0.04	ALOGPS
logP	0.25	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	-2.3	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	3	ChemAxon
Refractivity	82.01 m³·mol⁻¹	ChemAxon
Polarizability	32.48 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

HMDB0135091

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB092074

KNApSAcK ID

Not Available

Chemspider ID

74853742

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131838759

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [5-(3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid (CFc000115500)

MOL for CFc000115500 ([5-(3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid)

3D MOL for CFc000115500 ([5-(3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid)

3D SDF for CFc000115500 ([5-(3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid)

3D-SDF for CFc000115500 ([5-(3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid)

PDB for CFc000115500 ([5-(3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid)

3D PDB for CFc000115500 ([5-(3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid)

SMILES for CFc000115500 ([5-(3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid)

INCHI for CFc000115500 ([5-(3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid)

Structure for CFc000115500 ([5-(3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid)

3D Structure for CFc000115500 ([5-(3,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2-hydroxyphenyl]oxidanesulfonic acid)