ChemFOnt: Showing chemical card for {10-butanoyl-5-hydroxy-2,2-dimethyl-8-oxo-6-propyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl}oxidanesulfonic acid (CFc000110511)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:29:48 UTC

Chemfont ID

CFc000110511

Molecule Identification

Common Name

{10-butanoyl-5-hydroxy-2,2-dimethyl-8-oxo-6-propyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl}oxidanesulfonic acid

Definition

{10-butanoyl-5-hydroxy-2,2-dimethyl-8-oxo-6-propyl-2h,3h,4h,8h-pyrano[3,2-g]chromen-3-yl}oxidanesulfonic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 10-butanoyl-5,7-dihydroxy-8,8-dimethyl-4-propyl-2h,6h,7h,8h-pyrano[3,2-g]chromen-2-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
{10-butanoyl-5-hydroxy-2,2-dimethyl-8-oxo-6-propyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl}oxidanesulfonate	Generator
{10-butanoyl-5-hydroxy-2,2-dimethyl-8-oxo-6-propyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl}oxidanesulphonate	Generator
{10-butanoyl-5-hydroxy-2,2-dimethyl-8-oxo-6-propyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl}oxidanesulphonic acid	Generator

Chemical Formula

C₂₁H₂₆O₉S

Average Molecular Weight

454.49

Monoisotopic Molecular Weight

454.129753591

IUPAC Name

{10-butanoyl-5-hydroxy-2,2-dimethyl-8-oxo-6-propyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl}oxidanesulfonic acid

Traditional Name

{10-butanoyl-5-hydroxy-2,2-dimethyl-8-oxo-6-propyl-3H,4H-pyrano[3,2-g]chromen-3-yl}oxidanesulfonic acid

CAS Registry Number

None

SMILES

CCCC(=O)C1=C2OC(C)(C)C(CC2=C(O)C2=C1OC(=O)C=C2CCC)OS(O)(=O)=O

InChI Identifier

InChI=1S/C21H26O9S/c1-5-7-11-9-15(23)28-20-16(11)18(24)12-10-14(30-31(25,26)27)21(3,4)29-19(12)17(20)13(22)8-6-2/h9,14,24H,5-8,10H2,1-4H3,(H,25,26,27)

InChI Key

NAZNUQCOYCUBFH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Linear pyranocoumarins

Alternative Parents

Substituents

Linear pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Butyrophenone
Chromane
Benzopyran
1-benzopyran
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Heteroaromatic compound
Lactone
Ketone
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: HMDB0130102)

Plant

Plant (HMDB: HMDB0130102)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	0.88	ALOGPS
logP	3.38	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	-2.1	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.43 m³·mol⁻¹	ChemAxon
Polarizability	46 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0130102

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB088920

KNApSAcK ID

Not Available

Chemspider ID

74852748

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131836307

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for {10-butanoyl-5-hydroxy-2,2-dimethyl-8-oxo-6-propyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl}oxidanesulfonic acid (CFc000110511)

MOL for CFc000110511 ({10-butanoyl-5-hydroxy-2,2-dimethyl-8-oxo-6-propyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl}oxidanesulfonic acid)

3D MOL for CFc000110511 ({10-butanoyl-5-hydroxy-2,2-dimethyl-8-oxo-6-propyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl}oxidanesulfonic acid)

3D SDF for CFc000110511 ({10-butanoyl-5-hydroxy-2,2-dimethyl-8-oxo-6-propyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl}oxidanesulfonic acid)

3D-SDF for CFc000110511 ({10-butanoyl-5-hydroxy-2,2-dimethyl-8-oxo-6-propyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl}oxidanesulfonic acid)

PDB for CFc000110511 ({10-butanoyl-5-hydroxy-2,2-dimethyl-8-oxo-6-propyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl}oxidanesulfonic acid)

3D PDB for CFc000110511 ({10-butanoyl-5-hydroxy-2,2-dimethyl-8-oxo-6-propyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl}oxidanesulfonic acid)

SMILES for CFc000110511 ({10-butanoyl-5-hydroxy-2,2-dimethyl-8-oxo-6-propyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl}oxidanesulfonic acid)

INCHI for CFc000110511 ({10-butanoyl-5-hydroxy-2,2-dimethyl-8-oxo-6-propyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl}oxidanesulfonic acid)

Structure for CFc000110511 ({10-butanoyl-5-hydroxy-2,2-dimethyl-8-oxo-6-propyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl}oxidanesulfonic acid)

3D Structure for CFc000110511 ({10-butanoyl-5-hydroxy-2,2-dimethyl-8-oxo-6-propyl-2H,3H,4H,8H-pyrano[3,2-g]chromen-3-yl}oxidanesulfonic acid)