SCS-C006264
alterlactone
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Depsidones
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
304.3 Da
Threshold ≤ 500
ALogP
2.27
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H12O7
Molecular Weight:
304.2540 Da
SMILES:
COc1cc(O)c2c(c1)Oc1cc(O)c(O)cc1COC2=O
InChIKey:
AVDYQFZZCGQBPW-UHFFFAOYSA-N
InChI:
InChI=1S/C15H12O7/c1-20-8-3-11(18)14-13(4-8)22-12-5-10(17)9(16)2-7(12)6-21-15(14)19/h2-5,16-18H,6H2,1H3
Calculated Properties
ALogP:
2.275 lipophilicity
TPSA:
105.45 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
7
Rotatable Bonds:
1
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006264
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Depsidones
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 | 29.34 μg/mL | 10.3390/md22120559 Marine Drugs |