SCS-C008151
6-(1-hydroxy-2-methylpropyl)-3-(2-methylpropyl)-2(1H)-pyrazinone
Pathway: Alkaloids | Amino acids and Peptides
Superclass: Tetramate alkaloids | Peptide alkaloids
Class: Pyrazine and Piperazine 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
Aspergillus sclerotiorum
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus sclerotiorum
South China Sea
DOI:
10.3390/md24040128
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
224.3 Da
Threshold ≤ 500
ALogP
1.66
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H20N2O2
Molecular Weight:
224.3040 Da
SMILES:
CC(C)Cc1ncc(C(O)C(C)C)[nH]c1=O
InChIKey:
MFNYOQJTJONWHH-UHFFFAOYSA-N
InChI:
InChI=1S/C12H20N2O2/c1-7(2)5-9-12(16)14-10(6-13-9)11(15)8(3)4/h6-8,11,15H,5H2,1-4H3,(H,14,16)
Calculated Properties
ALogP:
1.658 lipophilicity
TPSA:
65.98 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.6667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008151
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
Tetramate alkaloids
Peptide alkaloids
NPClassifier Class:
Pyrazine and Piperazine alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.