SCS-C006256
talaropolyketone A
Pathway: Polyketides
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
182.2 Da
Threshold ≤ 500
ALogP
1.05
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:
C9H10O4
Molecular Weight:
182.1750 Da
SMILES:
C/C=C/C1=C(O)C(=O)CC1C(=O)O
InChIKey:
ACMANQNEMLTFEV-NSCUHMNNSA-N
InChI:
InChI=1S/C9H10O4/c1-2-3-5-6(9(12)13)4-7(10)8(5)11/h2-3,6,11H,4H2,1H3,(H,12,13)/b3-2+
Calculated Properties
ALogP:
1.048 lipophilicity
TPSA:
74.60 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006256
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
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 rate | DPPH radical | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/md22120559 Marine Drugs |