SCS-C001315
polonimide A
Pathway: Alkaloids
Superclass: Anthranilic acid alkaloids
Class: Quinazoline alkaloids
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 sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
South China Sea
DOI:
10.1002/cbdv.202401544
· Chemistry & Biodiversity
Penicillium sp. SCSIO 41413
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Weizhou Island
DOI:
10.3390/md21010027
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
355.4 Da
Threshold ≤ 500
ALogP
2.02
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H21N3O4
Molecular Weight:
355.4000 Da
SMILES:
COC(=O)CC[C@H]1C(=O)N/C(=C\C(C)C)c2nc3ccccc3c(=O)n21
InChIKey:
WDLPIOMVJYAOJS-LTBFUDJGSA-N
InChI:
InChI=1S/C19H21N3O4/c1-11(2)10-14-17-20-13-7-5-4-6-12(13)19(25)22(17)15(18(24)21-14)8-9-16(23)26-3/h4-7,10-11,15H,8-9H2,1-3H3,(H,21,24)/b14-10-/t15-/m0/s1
Calculated Properties
ALogP:
2.018 lipophilicity
TPSA:
90.29 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
4
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.3684 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001315
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Anthranilic acid alkaloids
NPClassifier Class:
Quinazoline alkaloids
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 |
|---|---|---|---|---|
| Anti-inflammatory | — | RAW264.7 cells | 10.0 μM | 10.3390/md21010027 Marine Drugs |
| Antioxidant | EC50 | DPPH radical scavenging | 0.6 mg/mL | 10.1002/cbdv.202401544 Chemistry & Biodiversity |