SCS-C002129
Penicopeptide G
Pathway: Alkaloids
Superclass: Anthranilic acid alkaloids
Class: Benzodiazepine 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. SCSIO 41035
(soft coral-derived fungus)
Original source name: Penicillium sp. SCSIO41035
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Zhongsha Islands
DOI:
10.3390/md23100377
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
308.1 Da
Threshold ≤ 500
ALogP
2.76
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H16N2O3
Molecular Weight:
308.1200 Da
SMILES:
COc1ccc(/C=C2/C(=O)Nc3ccccc3C(=O)N2C)cc1
InChIKey:
MWFWGXGLRBDFOQ-WJDWOHSUSA-N
InChI:
InChI=1S/C18H16N2O3/c1-20-16(11-12-7-9-13(23-2)10-8-12)17(21)19-15-6-4-3-5-14(15)18(20)22/h3-11H,1-2H3,(H,19,21)/b16-11-
Calculated Properties
ALogP:
2.760 lipophilicity
TPSA:
58.64 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1111 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002129
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Anthranilic acid alkaloids
NPClassifier Class:
Benzodiazepine 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 |
|---|---|---|---|---|
| Antiviral | inhibition_percent | Neuraminidase | 63.65 ± 0.67 % | 10.3390/md23100377 Marine Drugs |