SCS-C000899
A-linolenic acid
Pathway: Fatty acids
Superclass: Fatty Acids and Conjugates
Class: Unsaturated fatty acids
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
Penicillium sp. SCSIO 41411
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Gaoqiao Mangrove
· 21.573° N, 109.767° E
DOI:
10.3390/md21060327
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
278.4 Da
Threshold ≤ 500
ALogP
5.66
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C18H30O2
Molecular Weight:
278.4000 Da
SMILES:
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
InChIKey:
DTOSIQBPPRVQHS-PDBXOOCHSA-N
InChI:
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-
Calculated Properties
ALogP:
5.660 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
13
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.6111 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000899
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty Acids and Conjugates
NPClassifier Class:
Unsaturated fatty acids
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 | E. rhusiopathiae, S. suis | 100.0 μg/mL | 10.3390/md21060327 Marine Drugs |