SCS-C005976
hypoxanthine
Pathway: Alkaloids
Superclass: Pseudoalkaloids
Class: Purine 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
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
136.1 Da
Threshold ≤ 500
ALogP
0.06
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C5H4N4O
Molecular Weight:
136.1140 Da
SMILES:
Oc1ncnc2nc[nH]c12
InChIKey:
FDGQSTZJBFJUBT-UHFFFAOYSA-N
InChI:
InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
Calculated Properties
ALogP:
0.059 lipophilicity
TPSA:
74.69 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005976
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Pseudoalkaloids
NPClassifier Class:
Purine 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 |
|---|---|---|---|---|
| Other specified activity | algicidal rate | Phaeocystis globosa | 54.0 % | 10.1371/journal.pone.0114933 PLOS ONE |
| Toxicity | 24h LC50 | Moina mongolica | 13.8 g/L | 10.1371/journal.pone.0114933 PLOS ONE |
| Antioxidant | SOD activity reduction | Phaeocystis globosa antioxidant enzyme superoxide dismutase | 51.0 % | 10.1371/journal.pone.0114933 PLOS ONE |
| Antioxidant | CAT activity change | Phaeocystis globosa antioxidant enzyme catalase | 27.6 U/mg protein | 10.1371/journal.pone.0114933 PLOS ONE |
| Metabolic / Lipid regulation | MDA content increase | Phaeocystis globosa cell membrane lipid peroxidation | 31.3 μM | 10.1371/journal.pone.0114933 PLOS ONE |