SCS-C006394
terramide B
Pathway: Amino acids and Peptides
Superclass: Peptide 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.
Source Information
Aspergillus terreus M7
(mangrove endophytic fungus)
Original source name: Aspergillus terreus strain M7
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus terreus
Xisha Islands
· 17°6′12.2″ N, 111°29′58.6″ E
DOI:
10.3390/jof8101051
· Journal of Fungi
Drug-likeness (Lipinski Ro5)
Molecular Weight
244.3 Da
Threshold ≤ 500
ALogP
0.87
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H20N2O4
Molecular Weight:
244.2910 Da
SMILES:
CCC(C)C1C(=O)N(O)C(C(C)C)C(=O)N1O
InChIKey:
HDDPDGAEWFESMF-UHFFFAOYSA-N
InChI:
InChI=1S/C11H20N2O4/c1-5-7(4)9-11(15)12(16)8(6(2)3)10(14)13(9)17/h6-9,16-17H,5H2,1-4H3
Calculated Properties
ALogP:
0.875 lipophilicity
TPSA:
81.08 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
1
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.8182 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006394
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
Peptide alkaloids
NPClassifier Class:
N/A
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 | MIC | Acinetobacter baumannii | 64.0 μg/mL | 10.3390/jof8101051 Journal of Fungi |