SCS-C007580
AGE-1
Pathway: Fatty acids
Superclass: Glycerolipids
Class: Monoacylglycerols
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 sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
DOI:
10.1002/cbdv.202100925
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
354.5 Da
Threshold ≤ 500
ALogP
4.70
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:
C21H38O4
Molecular Weight:
354.5310 Da
SMILES:
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CO)CO
InChIKey:
IEPGNWMPIFDNSD-HZJYTTRNSA-N
InChI:
InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h6-7,9-10,20,22-23H,2-5,8,11-19H2,1H3/b7-6-,10-9-
Calculated Properties
ALogP:
4.696 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
17
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.7619 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007580
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Glycerolipids
NPClassifier Class:
Monoacylglycerols
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 |
|---|---|---|---|---|
| Anti-inflammatory | inhibitory rate | lipopolysaccharide-induced nitric oxide production | — Structured numeric value is not available in this record; see the primary reference. | 10.1002/cbdv.202100925 Chemistry & Biodiversity |
| Enzyme inhibition | inhibition | acetylcholinesterase | only compound 14 exhibited weak inhibitory activity | 10.1002/cbdv.202100925 Chemistry & Biodiversity |