SCS-C000751
Gartryprostatin C
Pathway: Alkaloids
Superclass: Histidine alkaloids
Class: Imidazole alkaloids
Chemical Structure
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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/md21040219
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
260.3 Da
Threshold ≤ 500
ALogP
0.46
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H16N4O2
Molecular Weight:
260.2900 Da
SMILES:
C=CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)CNC1=O
InChIKey:
PQQGDOXQEXKEDW-UITAMQMPSA-N
InChI:
InChI=1S/C13H16N4O2/c1-4-13(2,3)11-8(15-7-16-11)5-9-12(19)14-6-10(18)17-9/h4-5,7H,1,6H2,2-3H3,(H,14,19)(H,15,16)(H,17,18)/b9-5-
Calculated Properties
ALogP:
0.460 lipophilicity
TPSA:
86.88 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
2
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3077 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000751
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Histidine alkaloids
NPClassifier Class:
Imidazole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.