SCS-C000044

Pseudonocardian B

Pathway: 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

356.4 Da

Threshold ≤ 500

ALogP

0.40

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H20N2O5

Molecular Weight:

356.4000 Da

SMILES:

CC[C@]1(O)C[C@@]2(O)c3c(c(C)cc(=O)n3C)C(=O)c3c(C)cc(=O)n1c32

InChIKey:

                        WVPWAWQSZCUQGO-RBUKOAKNSA-N
                        
                    

InChI:

InChI=1S/C19H20N2O5/c1-5-18(25)8-19(26)16-13(9(2)6-11(22)20(16)4)15(24)14-10(3)7-12(23)21(18)17(14)19/h6-7,25-26H,5,8H2,1-4H3/t18-,19+/m0/s1

Calculated Properties

ALogP:

0.403 lipophilicity

TPSA:

101.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.4211 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000044

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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