SCS-C000253
cyclo-Pro-Val
Pathway: Amino acids and Peptides
Superclass: Small peptides
Class: Dipeptides
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
Simplicillium sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Cordycipitaceae
Genus
Simplicillium
Species
NA
South China Sea
DOI:
10.1016/j.phytochem.2018.06.014
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
196.2 Da
Threshold ≤ 500
ALogP
0.13
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H16N2O2
Molecular Weight:
196.2500 Da
SMILES:
CC(C)C1NC(=O)C2CCCN2C1=O
InChIKey:
XLUAWXQORJEMBD-UHFFFAOYSA-N
InChI:
InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13)
Calculated Properties
ALogP:
0.132 lipophilicity
TPSA:
49.41 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000253
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
Small peptides
NPClassifier Class:
Dipeptides
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 | IC50 | MptpB | 25.9 μM | 10.1016/j.phytochem.2018.06.014 Phytochemistry |