SCS-C002235
cyclo-(Gly-Pro)
Pathway: Alkaloids | Amino acids and Peptides
Superclass: Lysine alkaloids | Small peptides
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
Bacterium L-4
(coral-derived bacterium L-4)
Kingdom
NA
Phylum
NA
Class
NA
Order
NA
Family
NA
Genus
NA
Species
NA
Xisha Islands
L-4., 2013.
Streptomyces sp. Y009
(bacterium)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
NA
South China Sea
· 0–10 cm (surface sediment)
DOI:
10.3390/microorganisms12112300
· Microorganisms
Drug-likeness (Lipinski Ro5)
Molecular Weight
154.0 Da
Threshold ≤ 500
ALogP
-0.89
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:
C7H10N2O2
Molecular Weight:
154.0000 Da
SMILES:
O=C1NCC(=O)N2CCCC12
InChIKey:
OWOHLURDBZHNGG-UHFFFAOYSA-N
InChI:
InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)
Calculated Properties
ALogP:
-0.893 lipophilicity
TPSA:
49.41 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
0
Ring Count:
2
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.7143 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002235
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
Lysine alkaloids
Small peptides
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 |
|---|---|---|---|---|
| Antitumor | — | — | antitumor; antibacterial | — |
| Other specified activity | binding energy | cyclin-dependent protein kinase 2 (CDK2) | -5.7 kcal/mol | 10.3390/microorganisms12112300 Microorganisms |
| Antioxidant | — | reported in literature | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/microorganisms12112300 Microorganisms |
| Antibacterial | — | — | antitumor; antibacterial | — |