SCS-C006851
penicinoline E
Pathway: Alkaloids
Superclass: Anthranilic acid alkaloids
Class: Acridone 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 steckii SCSIO 41025
(Penicillium)
Original source name: Penicillium steckii SCSIO 41025 (Trichocomaceae)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
Penicillium steckii
South China Sea
· 21.235 N, 110.451 E
DOI:
10.1016/j.phytochem.2021.112730
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
210.2 Da
Threshold ≤ 500
ALogP
2.52
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H10N2O
Molecular Weight:
210.2360 Da
SMILES:
O=c1cc(-c2ccc[nH]2)[nH]c2ccccc12
InChIKey:
FXVAPTYMWWKGAK-UHFFFAOYSA-N
InChI:
InChI=1S/C13H10N2O/c16-13-8-12(11-6-3-7-14-11)15-10-5-2-1-4-9(10)13/h1-8,14H,(H,15,16)
Calculated Properties
ALogP:
2.523 lipophilicity
TPSA:
48.65 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
1
Rotatable Bonds:
1
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006851
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Anthranilic acid alkaloids
NPClassifier Class:
Acridone 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 |
|---|---|---|---|---|
| Enzyme inhibition | IC50 | AChE | 68.5 μM | 10.1016/j.phytochem.2021.112730 Phytochemistry |