SCS-C007354

Gallaecimonamide B

Pathway: Amino acids and Peptides Superclass: Small peptides Class: Dipeptides

Chemical Structure

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Download: SDF SMILES

Source Information

Gallaecimonas mangrovi (NA)

Kingdom Pseudomonadati Phylum Pseudomonadota Class Gammaproteobacteria Order Enterobacterales Family Gallaecimonadaceae Genus Gallaecimonas Species Gallaecimonas mangrovi

Offshore Hainan Island · 110°34′E, 19°58′N

DOI: 10.1002/cbdv.202000221 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

240.3 Da

Threshold ≤ 500

ALogP

0.50

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H20N2O3

Molecular Weight:

240.3030 Da

SMILES:

CO[C@]12CCCN1C(=O)[C@H](CC(C)C)NC2=O

InChIKey:

                        JNUKJAAEOTUILP-CABZTGNLSA-N
                        
                    

InChI:

InChI=1S/C12H20N2O3/c1-8(2)7-9-10(15)14-6-4-5-12(14,17-3)11(16)13-9/h8-9H,4-7H2,1-3H3,(H,13,16)/t9-,12-/m0/s1

Calculated Properties

ALogP:

0.496 lipophilicity

TPSA:

58.64 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007354

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Small peptides

NPClassifier Class:

Dipeptides

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	Vibrio harveyi	> 300.0 μM	10.1002/cbdv.202000221 Chemistry & Biodiversity
Antibacterial	MIC	Vibrio parahaemolyticus	> 300.0 μM	10.1002/cbdv.202000221 Chemistry & Biodiversity
Antiparasitic	EC50	Plasmodium falciparum W2	> 100.0 μg/mL	10.1002/cbdv.202000221 Chemistry & Biodiversity

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