SCS-C000917
uracil
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
Amorosia sp. SCSIO 41026
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Amorosiaceae
Genus
Amorosia
Species
NA
Zhanjiang Mangrove
· 21.235° N, 110.451° E
DOI:
10.3389/fmicb.2022.976399
· Frontiers in Microbiology
Penicillium sp.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
South China Sea
Drug-likeness (Lipinski Ro5)
Molecular Weight
112.1 Da
Threshold ≤ 500
ALogP
-0.94
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:
C4H4N2O2
Molecular Weight:
112.0900 Da
SMILES:
O=c1cc[nH]c(=O)[nH]1
InChIKey:
ISAKRJDGNUQOIC-UHFFFAOYSA-N
InChI:
InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
Calculated Properties
ALogP:
-0.937 lipophilicity
TPSA:
65.72 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
0
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000917
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
No bioactivity data available for this compound.