SCS-C000042

Deoxynyboquinone

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Purine alkaloids

Chemical Structure

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Source Information

Pseudonocardia sp. (actinomycete)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Pseudonocardiales Family Pseudonocardiaceae Genus Pseudonocardia Species NA

South China Sea · -3258m · E 120°0.975′ N 19°0.664′

DOI: 10.3390/md9081428 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

284.3 Da

Threshold ≤ 500

ALogP

0.47

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H12N2O4

Molecular Weight:

284.2700 Da

SMILES:

Cc1cc(=O)[nH]c2c1C(=O)c1c(C)cc(=O)n(C)c1C2=O

InChIKey:

                        KJYPAIRTXRKKHG-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H12N2O4/c1-6-4-8(18)16-12-10(6)14(20)11-7(2)5-9(19)17(3)13(11)15(12)21/h4-5H,1-3H3,(H,16,18)

Calculated Properties

ALogP:

0.466 lipophilicity

TPSA:

89.00 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.2000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000042

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Pseudoalkaloids

NPClassifier Class:

Purine 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 Chemical note: diazaanthraquinone derivative	—	Staphylococcus aureus;Enterococcus faecalis;Bacillus thuringensis;SF-268;MCF-7;NCI-H460	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md9081428 Marine Drugs

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