SCS-C001970
trans-Ferulic acid
Pathway: Shikimates and Phenylpropanoids
Superclass: Phenylpropanoids (C6-C3)
Class: Cinnamic acids and derivatives
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 spelaeus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus spelaeus
South China Sea
· 21.573° N, 109.767° E
DOI:
10.3390/md23060251
· Marine Drugs
Hortaea werneckii SCSIO 41233
(Hortaea)
Original source name: Hortaea werneckii SCSIO41233
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Mycosphaerellales
Family
Teratosphaeriaceae
Genus
Hortaea
Species
Hortaea werneckii
Guangxi coast
DOI:
10.27806/d.cnki.gglyx.2025.000269
· CNKI Dissertation
Drug-likeness (Lipinski Ro5)
Molecular Weight
194.2 Da
Threshold ≤ 500
ALogP
1.50
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H10O4
Molecular Weight:
194.1800 Da
SMILES:
COc1cc(/C=C/C(=O)O)ccc1O
InChIKey:
KSEBMYQBYZTDHS-HWKANZROSA-N
InChI:
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
Calculated Properties
ALogP:
1.499 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.1000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001970
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Phenylpropanoids (C6-C3)
NPClassifier Class:
Cinnamic acids and derivatives
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 |
|---|---|---|---|---|
| Antioxidant | IC50 | DPPH radical | 17.66 ± 0.24 μg/mL | 10.27806/d.cnki.gglyx.2025.000269 CNKI Dissertation |
| Enzyme inhibition | inhibition_percent | acetylcholinesterase (AChE) | 22.82 ± 0.68 % | 10.27806/d.cnki.gglyx.2025.000269 CNKI Dissertation |
| Antifungal | IC50 | Curvularia australiensis | inhibitory against C. australiensis (at 50 μg/disc) | 10.27806/d.cnki.gglyx.2025.000269 CNKI Dissertation |