ChemFOnt: Showing chemical card for Ketotifen-N-glucuronide (CFc000041031)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:50 UTC

Chemfont ID

CFc000041031

Molecule Identification

Common Name

Ketotifen-N-glucuronide

Definition

835

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₅H₂₇NO₇S

Average Molecular Weight

485.549

Monoisotopic Molecular Weight

485.150822913

IUPAC Name

1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-1-methyl-4-{8-oxo-6-thiatricyclo[8.4.0.0³,⁷]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene}piperidin-1-ium

Traditional Name

1-(6-carboxylato-3,4,5-trihydroxyoxan-2-yl)-1-methyl-4-{8-oxo-6-thiatricyclo[8.4.0.0³,⁷]tetradeca-1(10),3(7),4,11,13-pentaen-2-ylidene}piperidin-1-ium

CAS Registry Number

Not Available

SMILES

C[N+]1(CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=C1C=CC=C2)C1OC(C(O)C(O)C1O)C([O-])=O

InChI Identifier

InChI=1S/C25H27NO7S/c1-26(24-21(30)19(28)20(29)22(33-24)25(31)32)9-6-13(7-10-26)18-15-5-3-2-4-14(15)12-17(27)23-16(18)8-11-34-23/h2-5,8,11,19-22,24,28-30H,6-7,9-10,12H2,1H3/b18-13-

InChI Key

WLTPAELNPGRIGG-AQTBWJFISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through a N-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-glucuronides

Alternative Parents

Substituents

N-glucuronide
1-n-glucuronide
Glycosyl compound
N-glycosyl compound
Cycloheptathiophene
Aryl ketone
Aryl alkyl ketone
Beta-hydroxy acid
Hydroxy acid
Oxane
Piperidine
Pyran
Benzenoid
Thiophene
Heteroaromatic compound
Tetraalkylammonium salt
Secondary alcohol
Carboxylic acid salt
Ketone
Hemiaminal
Organoheterocyclic compound
Polyol
Azacycle
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carboxylic acid
Carbonyl group
Organic oxide
Organopnictogen compound
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Organic salt
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060596)

Organ

Kidney (HMDB: HMDB0060596)
Liver (HMDB: HMDB0060596)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060596)

Cellular substructure

Cytoplasm (HMDB: HMDB0060596)

Source

Endogenous

Endogenous (HMDB: HMDB0060596)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.004 g/L	ALOGPS
logP	1.41	ALOGPS
logP	-2.9	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	127.12 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	156.01 m³·mol⁻¹	ChemAxon
Polarizability	49.98 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0060596

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35031761

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

184837

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ketotifen-N-glucuronide (CFc000041031)

MOL for CFc000041031 (Ketotifen-N-glucuronide)

3D MOL for CFc000041031 (Ketotifen-N-glucuronide)

3D SDF for CFc000041031 (Ketotifen-N-glucuronide)

3D-SDF for CFc000041031 (Ketotifen-N-glucuronide)

PDB for CFc000041031 (Ketotifen-N-glucuronide)

3D PDB for CFc000041031 (Ketotifen-N-glucuronide)

SMILES for CFc000041031 (Ketotifen-N-glucuronide)

INCHI for CFc000041031 (Ketotifen-N-glucuronide)

Structure for CFc000041031 (Ketotifen-N-glucuronide)

3D Structure for CFc000041031 (Ketotifen-N-glucuronide)