3-hydroxy-2-methyl-4(1H)-quinolone (C9-PQS) (PAMDB100070)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB100070
Identification
Name: 3-hydroxy-2-methyl-4(1H)-quinolone (C9-PQS)
Description:

C9-PQS is a PQS analog. It is predicted to have similar function as PQS (C7-PQS) which is a quorum sensing molecule unique to Pseudomonas aeruginosa. Predicted properties based on analogy to PQS.

Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:

C9-PQS is a PQS analog. It is predicted to have similar function as PQS (C7-PQS) which is a quorum sensing molecule unique to Pseudomonas aeruginosa. Predicted properties based on analogy to PQS.

Chemical Formula:

C18H25NO2

Average Molecular Weight: 288.1
Monoisotopic Molecular Weight: 288.1
InChI Key: Not Available
InChI:Not Available
CAS number: Not Available
IUPAC Name:

2-nonyl-3-hydroxy-4-quinolone

Traditional IUPAC Name: Not Available
SMILES:Not Available
Chemical Taxonomy
Taxonomy DescriptionNot Available
Kingdom Not Available
Super ClassNot Available
Class Not Available
Sub ClassNot Available
Direct Parent Not Available
Alternative Parents Not Available
Substituents Not Available
Molecular Framework Not Available
External Descriptors Not Available
Physical Properties
State:

Solid, off white powder

Charge:0
Melting point:

Not Available

Experimental Properties:

Soluble in methanol

Predicted Properties
PropertyValueSource

Water Solubility

 9.763 mg/L EPIsuite

logP

4.63

ChemAxon

logS

  

ALOGPS

pKa (Strongest Acidic)

  

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pKa (Strongest Basic)

  

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Physiological Charge

  

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Hydrogen Acceptor Count

  

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Hydrogen Donor Count

  

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Polar Surface Area

49.33 Å2

ChemAxon

Solvent  Accessible surface area

415.84

ChemAxon

Rotatable Bond Count

6

ChemAxon

Molar Refractivity

75.6 cm3

ACD/Labs

Polarizability

30 10-23cm3

ACD/Labs

Density

1.1 g/cm3

ACD/Labs

Boiling point

389°C AT 760 mmHg

ACD/Labs

Number of Rings

 

 

Bioavailability

Yes

ChemAxon

Rule of Five

Yes

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Ghose Filter

Yes

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Veber's Rule

Yes

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MDDR-like Rule

  

 

Lead likeness

No

ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    • Nguyen, A., Oglesby-Sherrouse, A. (2016). “Interactions between Pseudomonas aeruginosa and Staphylococcus aureus during co-cultivations and polymicrobial infections." Appl Microb and Biotech. Pubmed: 27236810
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS)

    Not Available

    External Links:
    Resource Link
    PubChem 2763159
    Chemspider 2043848