SCS-C006849

quinolactacide

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

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Penicillium steckii SCSIO 41025 (Penicillium)

Original source name: Penicillium steckii SCSIO 41025 (Trichocomaceae)

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

South China Sea · 21.235 N, 110.451 E

DOI: 10.1016/j.phytochem.2021.112730 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

236.2 Da

Threshold ≤ 500

ALogP

2.00

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H8N2O2

Molecular Weight:

236.2300 Da

SMILES:

O=C1c2c([nH]c3ccccc3c2=O)-c2cccn21

InChIKey:

                        QFTHRUCJNWMSRD-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H8N2O2/c17-13-8-4-1-2-5-9(8)15-12-10-6-3-7-16(10)14(18)11(12)13/h1-7H,(H,15,17)

Calculated Properties

ALogP:

1.998 lipophilicity

TPSA:

54.86 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (3 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006849

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
Enzyme inhibition	IC50	α-glucosidase (from Saccharomyces cerevisiae)	365.9 μM	10.1016/j.phytochem.2021.112730 Phytochemistry

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