SCS-C004904
aspergilliamide B
Pathway: Alkaloids
Superclass: Peptide alkaloids
Class: Simple amide 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 westerdijkiae
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus westerdijkiae
South China Sea
DOI:
10.1021/np400132m
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
244.3 Da
Threshold ≤ 500
ALogP
0.92
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C11H20N2O4
Molecular Weight:
244.2910 Da
SMILES:
CC(C)CC(=O)OC(/C(=N/O)C(N)=O)C(C)C
InChIKey:
CYFXYPOYWBHJDO-LCYFTJDESA-N
InChI:
InChI=1S/C11H20N2O4/c1-6(2)5-8(14)17-10(7(3)4)9(13-16)11(12)15/h6-7,10,16H,5H2,1-4H3,(H2,12,15)/b13-9-
Calculated Properties
ALogP:
0.916 lipophilicity
TPSA:
101.98 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
6
Ring Count:
0
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.7273 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004904
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Peptide alkaloids
NPClassifier Class:
Simple amide alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.