SCS-C001653
2-methylacetate-3,5,6-trimethylpyrazine
Pathway: Alkaloids | Amino acids and Peptides
Superclass: Tetramate alkaloids | Peptide alkaloids
Class: Pyrazine and Piperazine 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.
Source Information
Cladosporium sp. JS1-2
(gorgonian-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Cladosporiales
Family
Cladosporiaceae
Genus
Cladosporium
Species
NA
Dongzhaigang
DOI:
10.1038/s41429-019-0206-8
· The Journal of Antibiotics
Drug-likeness (Lipinski Ro5)
Molecular Weight
194.2 Da
Threshold ≤ 500
ALogP
1.47
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H14N2O2
Molecular Weight:
194.2300 Da
SMILES:
CC(=O)OCc1nc(C)c(C)nc1C
InChIKey:
ANFZDGQJMXVAEI-UHFFFAOYSA-N
InChI:
InChI=1S/C10H14N2O2/c1-6-7(2)12-10(8(3)11-6)5-14-9(4)13/h5H2,1-4H3
Calculated Properties
ALogP:
1.465 lipophilicity
TPSA:
52.08 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001653
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
Tetramate alkaloids
Peptide alkaloids
NPClassifier Class:
Pyrazine and Piperazine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
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 | IC50 | Helicoverpa armigera Hubner | 100.0 μg/mL | 10.1038/s41429-019-0206-8 The Journal of Antibiotics |
| Antibacterial | MIC | Staphylococcus aureus | 12.5 μg/mL | 10.1038/s41429-019-0206-8 The Journal of Antibiotics |