SCS-C001382
Poloncosidin D
Pathway: Polyketides
Superclass: Linear 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
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
346.5 Da
Threshold ≤ 500
ALogP
4.33
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H30O4
Molecular Weight:
346.4670 Da
SMILES:
COC(=O)[C@H](C)C(=O)/C(C)=C/C(C)=C/C(C)=C/[C@@]1(C)C=C(C)[C@@H](C)O1
InChIKey:
UFGADQUGQRPOEE-KPGLGELQSA-N
InChI:
InChI=1S/C21H30O4/c1-13(10-15(3)19(22)17(5)20(23)24-8)9-14(2)11-21(7)12-16(4)18(6)25-21/h9-12,17-18H,1-8H3/b13-9+,14-11+,15-10+/t17-,18-,21+/m1/s1
Calculated Properties
ALogP:
4.327 lipophilicity
TPSA:
52.60 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
1
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.5238 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001382
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Linear polyketides
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;MRSA;Vibrio | 4.0–32.0 μg/mL | 10.3390/ijms23105567 International Journal of Molecular Sciences |