ChemFOnt: Showing chemical card for [7-hydroxy-6-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid (CFc000106411)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:23:48 UTC

Chemfont ID

CFc000106411

Molecule Identification

Common Name

[7-hydroxy-6-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid

Definition

[7-hydroxy-6-(7-hydroxy-4-oxo-4h-chromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-2h-1-benzopyran-3-yl]oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 3-(3,7-dihydroxy-5-methoxy-2,2-dimethyl-3,4-dihydro-2h-1-benzopyran-6-yl)-7-hydroxy-4h-chromen-4-one. 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
[7-Hydroxy-6-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonate	Generator
[7-Hydroxy-6-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulphonate	Generator
[7-Hydroxy-6-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₂₁H₂₀O₁₀S

Average Molecular Weight

464.44

Monoisotopic Molecular Weight

464.077718018

IUPAC Name

[7-hydroxy-6-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid

Traditional Name

[7-hydroxy-6-(7-hydroxy-4-oxochromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-3-yl]oxidanesulfonic acid

CAS Registry Number

None

SMILES

COC1=C(C(O)=CC2=C1CC(OS(O)(=O)=O)C(C)(C)O2)C1=COC2=C(C=CC(O)=C2)C1=O

InChI Identifier

InChI=1S/C21H20O10S/c1-21(2)17(31-32(25,26)27)7-12-16(30-21)8-14(23)18(20(12)28-3)13-9-29-15-6-10(22)4-5-11(15)19(13)24/h4-6,8-9,17,22-23H,7H2,1-3H3,(H,25,26,27)

InChI Key

WNXXWWJFUXAVHY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
Isoflavone
Hydroxyisoflavonoid
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Pyran
Benzenoid
Sulfuric acid ester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0126002)

Plant

Plant (HMDB: HMDB0126002)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.38 g/L	ALOGPS
logP	1.25	ALOGPS
logP	2.58	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	110.95 m³·mol⁻¹	ChemAxon
Polarizability	45.1 Å³	ChemAxon
Number of Rings	4	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

HMDB0126002

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB084880

KNApSAcK ID

Not Available

Chemspider ID

74851829

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131832468

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [7-hydroxy-6-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid (CFc000106411)

MOL for CFc000106411 ([7-hydroxy-6-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

3D MOL for CFc000106411 ([7-hydroxy-6-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

3D SDF for CFc000106411 ([7-hydroxy-6-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

3D-SDF for CFc000106411 ([7-hydroxy-6-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

PDB for CFc000106411 ([7-hydroxy-6-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

3D PDB for CFc000106411 ([7-hydroxy-6-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

SMILES for CFc000106411 ([7-hydroxy-6-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

INCHI for CFc000106411 ([7-hydroxy-6-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

Structure for CFc000106411 ([7-hydroxy-6-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)

3D Structure for CFc000106411 ([7-hydroxy-6-(7-hydroxy-4-oxo-4H-chromen-3-yl)-5-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid)