SCS-C006257
talaropolyketone B
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: 2-pyrone 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
Talaromyces sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Trichocomaceae
Genus
Talaromyces
Species
NA
South China Sea
DOI:
10.3390/md22120559
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
168.1 Da
Threshold ≤ 500
ALogP
0.86
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H8O4
Molecular Weight:
168.1480 Da
SMILES:
CC(=O)c1cc(O)oc(=O)c1C
InChIKey:
CXIMZYZFPXMMNI-UHFFFAOYSA-N
InChI:
InChI=1S/C8H8O4/c1-4-6(5(2)9)3-7(10)12-8(4)11/h3,10H,1-2H3
Calculated Properties
ALogP:
0.856 lipophilicity
TPSA:
67.51 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006257
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
2-pyrone 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 | DPPH radical scavenging | DPPH radical scavenging assay at 50 μg/mL | compounds 3, and 10–12 at 50 μg/mL exhibited significant antioxidant activity | 10.3390/md22120559 Marine Drugs |