SCS-C006783
pestaloketide E
Pathway: Fatty acids
Superclass: Fatty esters
Class: Wax monoesters
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
Pestalotiopsis sp.
(coral-associated fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Sporocadaceae
Genus
Pestalotiopsis
Species
NA
South China Sea
DOI:
10.3390/md20110711
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
294.4 Da
Threshold ≤ 500
ALogP
4.76
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H30O3
Molecular Weight:
294.4350 Da
SMILES:
CCCCC/C=C/C(=O)/C=C/CCCCC(=O)OCCC
InChIKey:
PDPTXOXNAMNIAJ-IFQMDVHZSA-N
InChI:
InChI=1S/C18H30O3/c1-3-5-6-7-10-13-17(19)14-11-8-9-12-15-18(20)21-16-4-2/h10-11,13-14H,3-9,12,15-16H2,1-2H3/b13-10+,14-11+
Calculated Properties
ALogP:
4.762 lipophilicity
TPSA:
43.37 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
13
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006783
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty esters
NPClassifier Class:
Wax monoesters
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 |
|---|---|---|---|---|
| Antitumor | growth inhibition | four human cancer cell lines | >= 22.1 μM | 10.3390/md20110711 Marine Drugs |