SCS-C007638
polonimide G
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
Drug-likeness (Lipinski Ro5)
Molecular Weight
341.4 Da
Threshold ≤ 500
ALogP
1.93
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H19N3O4
Molecular Weight:
341.3670 Da
SMILES:
CC(C)/C=C1\NC(=O)[C@H](CCC(=O)O)n2c1nc1ccccc1c2=O
InChIKey:
YMMOTAOIGVCPRA-XXYUJHKVSA-N
InChI:
InChI=1S/C18H19N3O4/c1-10(2)9-13-16-19-12-6-4-3-5-11(12)18(25)21(16)14(17(24)20-13)7-8-15(22)23/h3-6,9-10,14H,7-8H2,1-2H3,(H,20,24)(H,22,23)/b13-9-/t14-/m0/s1
Calculated Properties
ALogP:
1.929 lipophilicity
TPSA:
101.29 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007638
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 |
|---|---|---|---|---|
| Antioxidant | EC50 | DPPH radical scavenging | 0.98 mg/mL | 10.1002/cbdv.202401544 Chemistry & Biodiversity |