SCS-C004365

aspergillusine A

Pathway: Alkaloids Superclass: Peptide alkaloids

Chemical Structure

Loading 3D structure...

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

Aspergillus versicolor (coral-associated fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus versicolor

South China Sea

DOI: 10.1080/14786419.2017.1329732 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

223.3 Da

Threshold ≤ 500

ALogP

0.39

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H17N3O2

Molecular Weight:

223.2760 Da

SMILES:

CC(C)Cc1cc(=O)[nH]c(CCC(N)=O)n1

InChIKey:

                        YKZOVRRLWLNQJF-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C11H17N3O2/c1-7(2)5-8-6-11(16)14-10(13-8)4-3-9(12)15/h6-7H,3-5H2,1-2H3,(H2,12,15)(H,13,14,16)

Calculated Properties

ALogP:

0.386 lipophilicity

TPSA:

88.84 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5455 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004365

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Peptide alkaloids

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30405

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds