SCS-C000900
linoleic 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
Eutypella sp. F0219
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Diatrypaceae
Genus
Eutypella
Species
NA
South China Sea
· -75m
· 114.6609E, 21.5942N
DOI:
10.1016/j.freeradbiomed.2024.09.019
· Free Radical Biology and Medicine
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
280.5 Da
Threshold ≤ 500
ALogP
5.88
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C18H32O2
Molecular Weight:
280.4520 Da
SMILES:
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChIKey:
OYHQOLUKZRVURQ-HZJYTTRNSA-N
InChI:
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
Calculated Properties
ALogP:
5.885 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
14
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.7222 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000900
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 |
| Antitumor | IC50 | HepG2 | > 100.0 μM | 10.1016/j.freeradbiomed.2024.09.019 Free Radical Biology and Medicine |