SCS-C001384
Poloncosidin F
Pathway: Terpenoids
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
Penicillium polonicum CS-252
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium polonicum
South China Sea
· -1183m
DOI:
10.3390/ijms23105567
· International Journal of Molecular Sciences
Drug-likeness (Lipinski Ro5)
Molecular Weight
404.5 Da
Threshold ≤ 500
ALogP
4.91
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C23H32O6
Molecular Weight:
404.5030 Da
SMILES:
C/C(C(=O)O)=C(O)\C(C)=C(O)\C(C)=C\C(C)=C\C(C)=C\[C@]1(C)O[C@H](C)[C@@]2(C)O[C@H]21
InChIKey:
VPOMZWDJPVCMLG-GVITYUSISA-N
InChI:
InChI=1S/C23H32O6/c1-12(10-14(3)18(24)15(4)19(25)16(5)20(26)27)9-13(2)11-22(7)21-23(8,29-21)17(6)28-22/h9-11,17,21,24-25H,1-8H3,(H,26,27)/b12-9+,13-11+,14-10+,18-15-,19-16-/t17-,21+,22+,23-/m1/s1
Calculated Properties
ALogP:
4.909 lipophilicity
TPSA:
99.52 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
6
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.5217 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001384
NPClassifier Pathway:
Terpenoids
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 |
|---|---|---|---|---|
| Antibacterial | — | Escherichia coli;Pseudomonas aeruginosa;Vibrio | 8.0–32.0 μg/mL | 10.3390/ijms23105567 International Journal of Molecular Sciences |