SCS-C005975
prolyl-methionine
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
Bacillus sp. B1
(NA)
Original source name: Bacillus sp. (strain B1)
Kingdom
Bacillati
Phylum
Bacillota
Class
Bacilli
Order
Caryophanales
Family
Bacillaceae
Genus
Bacillus
Species
Bacillus sp.
South China Sea
· 22°17′–22°20′N, 113°34′–113°36′E
DOI:
10.1371/journal.pone.0114933
· PLOS ONE
Drug-likeness (Lipinski Ro5)
Molecular Weight
246.3 Da
Threshold ≤ 500
ALogP
0.06
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:
C10H18N2O3S
Molecular Weight:
246.3320 Da
SMILES:
CSCCC(NC(=O)C1CCCN1)C(=O)O
InChIKey:
MTWJTFBVRDGROD-UHFFFAOYSA-N
InChI:
InChI=1S/C10H18N2O3S/c1-16-6-4-8(10(14)15)12-9(13)7-3-2-5-11-7/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)
Calculated Properties
ALogP:
0.061 lipophilicity
TPSA:
78.43 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005975
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 | algicidal rate | Phaeocystis globosa | 59.0 % | 10.1371/journal.pone.0114933 PLOS ONE |
| Toxicity | 24h LC50 | Moina mongolica | 7.0 g/L | 10.1371/journal.pone.0114933 PLOS ONE |
| Antioxidant | SOD activity reduction | Phaeocystis globosa antioxidant enzyme superoxide dismutase | 75.0 % | 10.1371/journal.pone.0114933 PLOS ONE |
| Antioxidant | CAT activity change | Phaeocystis globosa antioxidant enzyme catalase | 25.6 U/mg protein | 10.1371/journal.pone.0114933 PLOS ONE |
| Metabolic / Lipid regulation | MDA content increase | Phaeocystis globosa cell membrane lipid peroxidation | 31.6 μM | 10.1371/journal.pone.0114933 PLOS ONE |