SCS-C001975
prenylterphenyllins
Pathway: Shikimates and Phenylpropanoids
Superclass: Terphenyls
Class: p-Terphenyls
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 candidus SCSIO 41234
(Aspergillus)
Original source name: Aspergillus candidus SCSIO41234
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus candidus
Guangxi coast
DOI:
10.27806/d.cnki.gglyx.2025.000269
· CNKI Dissertation
Drug-likeness (Lipinski Ro5)
Molecular Weight
406.5 Da
Threshold ≤ 500
ALogP
5.66
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C25H26O5
Molecular Weight:
406.4780 Da
SMILES:
COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)c(CC=C(C)C)c1
InChIKey:
YEVBMDOXFLFVJJ-UHFFFAOYSA-N
InChI:
InChI=1S/C25H26O5/c1-15(2)5-6-17-13-18(9-12-21(17)27)23-22(29-3)14-20(25(30-4)24(23)28)16-7-10-19(26)11-8-16/h5,7-14,26-28H,6H2,1-4H3
Calculated Properties
ALogP:
5.663 lipophilicity
TPSA:
79.15 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
6
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.2000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001975
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Terphenyls
NPClassifier Class:
p-Terphenyls
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 | inhibition_percent | DPPH radical | 58.81 ± 0.38 % | 10.27806/d.cnki.gglyx.2025.000269 CNKI Dissertation |
| Antioxidant | IC50 | DPPH radical | 14.2 ± 0.26 μg/mL | 10.27806/d.cnki.gglyx.2025.000269 CNKI Dissertation |
| Antibacterial | inhibition_zone | M. luteus | 10.0 mm | 10.27806/d.cnki.gglyx.2025.000269 CNKI Dissertation |
| Antibacterial | inhibition_zone | S. aureus ATCC29213 | 12.0 mm | 10.27806/d.cnki.gglyx.2025.000269 CNKI Dissertation |
| Antifungal | IC50 | plant pathogenic fungi | inhibitory against 6 plant pathogenic fungi | 10.27806/d.cnki.gglyx.2025.000269 CNKI Dissertation |