SCS-C006789
cyclo(L-Val-Dha)
Pathway: Alkaloids | Amino acids and Peptides
Superclass: Peptide alkaloids | Small peptides
Class: Dipeptides | Simple diketopiperazine 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
Pestalotiopsis sp.
(coral-associated fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Sporocadaceae
Genus
Pestalotiopsis
Species
NA
South China Sea
DOI:
10.3390/md20110711
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
168.2 Da
Threshold ≤ 500
ALogP
-0.23
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H12N2O2
Molecular Weight:
168.1960 Da
SMILES:
C=C1NC(=O)C(C(C)C)NC1=O
InChIKey:
NFYRGJUKSGFWQF-UHFFFAOYSA-N
InChI:
InChI=1S/C8H12N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4,6H,3H2,1-2H3,(H,9,12)(H,10,11)
Calculated Properties
ALogP:
-0.229 lipophilicity
TPSA:
58.20 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006789
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
Peptide alkaloids
Small peptides
NPClassifier Class:
Dipeptides
Simple diketopiperazine 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 | NO production inhibition | LPS-stimulated RAW 264.7 cells | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/md20110711 Marine Drugs |