SCS-C002326

cyclic dipeptide G

Pathway: Alkaloids Superclass: Histidine alkaloids Class: Imidazole 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

Fusarium sp. (marine fungus #2489)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Nectriaceae Genus Fusarium Species NA

South China Sea

Marine Sciences,2002,26(3),57-59.

Drug-likeness (Lipinski Ro5)

Molecular Weight

114.1 Da

Threshold ≤ 500

ALogP

-0.83

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C4H6N2O2

Molecular Weight:

114.1000 Da

SMILES:

CN1CC(=O)NC1=O

InChIKey:

                        RHYBFKMFHLPQPH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)

Calculated Properties

ALogP:

-0.832 lipophilicity

TPSA:

49.41 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002326

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Histidine alkaloids

NPClassifier Class:

Imidazole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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