SCS-C006682
dodecyl-9-alkynyl chloroacetate
Pathway: Fatty acids
Superclass: Fatty esters
Class: Wax monoesters
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
Aspergillus carneus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus carneus
South China Sea
DOI:
10.3390/metabo15110721
· Metabolites
Drug-likeness (Lipinski Ro5)
Molecular Weight
258.8 Da
Threshold ≤ 500
ALogP
3.91
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H23ClO2
Molecular Weight:
258.7890 Da
SMILES:
CCC#CCCCCCCCCOC(=O)CCl
InChIKey:
OQXWBOKVXLXCRI-UHFFFAOYSA-N
InChI:
InChI=1S/C14H23ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-17-14(16)13-15/h2,5-13H2,1H3
Calculated Properties
ALogP:
3.913 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
9
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.7857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006682
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty esters
NPClassifier Class:
Wax monoesters
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 |
|---|---|---|---|---|
| Antifouling | broad-spectrum antifouling | fouling organisms | This compound, containing both an alkyne and a chloroacetate functional group, is a relatively unusual natural product and may contribute significantly to the potent and broad-spectrum activity, especially of GXIMD00527. | 10.3390/metabo15110721 Metabolites |