SCS-C000600
cladosporiumin F
Pathway: Alkaloids
Superclass: Tetramate alkaloids
Class: Simple tetramate 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
Cladosporium sp. SCSIO z0025
(gorgonian-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Cladosporiales
Family
Cladosporiaceae
Genus
Cladosporium
Species
NA
South China Sea
DOI:
10.1016/j.tet.2018.04.010
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
269.3 Da
Threshold ≤ 500
ALogP
0.31
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H19NO5
Molecular Weight:
269.2900 Da
SMILES:
CC(C)=C1NC(=O)C(C(=O)CC(O)CC(C)O)=C1O
InChIKey:
GFECIIOJYPXSGC-UHFFFAOYSA-N
InChI:
InChI=1S/C13H19NO5/c1-6(2)11-12(18)10(13(19)14-11)9(17)5-8(16)4-7(3)15/h7-8,15-16,18H,4-5H2,1-3H3,(H,14,19)
Calculated Properties
ALogP:
0.313 lipophilicity
TPSA:
106.86 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
5
Rotatable Bonds:
5
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.5385 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000600
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Tetramate alkaloids
NPClassifier Class:
Simple tetramate 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 |
|---|---|---|---|---|
| Antimicrobial | — | human pathogens, aquatic bacteria, plant pathogens | antimicrobial | 10.1016/j.tet.2018.04.010 Tetrahedron |