SCS-C006191

Quinolonic acid

Pathway: Alkaloids Superclass: Anthranilic acid alkaloids Class: Acridone alkaloids

Chemical Structure

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Source Information

Penicillium sp. (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

South China Sea

DOI: 10.3390/md17070398 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

246.2 Da

Threshold ≤ 500

ALogP

0.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H10N2O4

Molecular Weight:

246.2220 Da

SMILES:

Cn1c(C(=O)O)c(C(N)=O)c(=O)c2ccccc21

InChIKey:

                        CGKCBYCUHQKZMN-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H10N2O4/c1-14-7-5-3-2-4-6(7)10(15)8(11(13)16)9(14)12(17)18/h2-5H,1H3,(H2,13,16)(H,17,18)

Calculated Properties

ALogP:

0.336 lipophilicity

TPSA:

102.39 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.0833 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006191

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

Acridone alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antibacterial	MIC	A. baumannii, Klebsiella pneumonia, Escherichia coli, S. aureus, Enterococcus faecalis	> 100.0 μg/mL	10.3390/md17070398 Marine Drugs
Antitumor	inhibitory activity	MGC803, MDA-MB-231, C4-2B, 143B, A549	< 5.0 μM	10.3390/md17070398 Marine Drugs

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