SCS-C007041
farinomalein A
Pathway: Alkaloids
Superclass: Proline alkaloids
Class: Pyrrole 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
Phomopsis sp. SYSUQYP-23
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Diaporthales
Family
Diaporthaceae
Genus
Phomopsis
Species
NA
South China Sea
DOI:
10.1016/j.bioorg.2020.103712
· Bioorganic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
211.2 Da
Threshold ≤ 500
ALogP
0.41
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:
C10H13NO4
Molecular Weight:
211.2170 Da
SMILES:
CC(C)C1=CC(=O)N(CCC(=O)O)C1=O
InChIKey:
UWAZSQUZHSRNTR-UHFFFAOYSA-N
InChI:
InChI=1S/C10H13NO4/c1-6(2)7-5-8(12)11(10(7)15)4-3-9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
Calculated Properties
ALogP:
0.412 lipophilicity
TPSA:
74.68 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
1
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007041
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Proline alkaloids
NPClassifier Class:
Pyrrole 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 | IC50 | Nitric oxide (NO) production | 4.5–8.2 μM | 10.1016/j.bioorg.2020.103712 Bioorganic Chemistry |