SCS-C007207
trans-3-(methylthio)-acrylic acid
Pathway: Fatty acids
Superclass: Fatty Acids and Conjugates
Class: Branched 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 tanzanicum ZY-5
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium tanzanicum
South China Sea
DOI:
10.1016/j.fitote.2021.105119
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
118.2 Da
Threshold ≤ 500
ALogP
0.95
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C4H6O2S
Molecular Weight:
118.1570 Da
SMILES:
CS/C=C/C(=O)O
InChIKey:
RCZLOQQOUWHMIS-NSCUHMNNSA-N
InChI:
InChI=1S/C4H6O2S/c1-7-3-2-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+
Calculated Properties
ALogP:
0.948 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.2500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007207
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty Acids and Conjugates
NPClassifier Class:
Branched 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 |
|---|---|---|---|---|
| Anti-inflammatory | IC50 | nitric oxide (NO) production | > 40.0 μM | 10.1016/j.fitote.2021.105119 Fitoterapia |