SCS-C006484
(6R)-3-acetyl-6-ethyl-4,6-dihydroxy-5,6-dihydropyridin-2(1H)-one (penicidihydropyridone B)
Pathway: Amino acids and Peptides | 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 sp. B9
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Xisha Islands
· 17°5′0.70″N, 111°31′1.39″E
DOI:
10.3390/jof8070686
· Journal of Fungi
Drug-likeness (Lipinski Ro5)
Molecular Weight
199.2 Da
Threshold ≤ 500
ALogP
0.01
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H13NO4
Molecular Weight:
199.2060 Da
SMILES:
CC[C@@]1(O)CC(O)=C(C(C)=O)C(=O)N1
InChIKey:
CITCFIZFCJGNAZ-SECBINFHSA-N
InChI:
InChI=1S/C9H13NO4/c1-3-9(14)4-6(12)7(5(2)11)8(13)10-9/h12,14H,3-4H2,1-2H3,(H,10,13)/t9-/m1/s1
Calculated Properties
ALogP:
0.006 lipophilicity
TPSA:
86.63 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.5556 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006484
NPClassifier Pathway:
Amino acids and Peptides
Polyketides
NPClassifier Superclass:
N/A
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 |
|---|---|---|---|---|
| Other specified activity | inhibition rate | PD-1/PD-L1 interaction | 70.72 % | 10.3390/jof8070686 Journal of Fungi |