SCS-C005705
"N 1-acetyl-N7-4""-methyl-3""-pentenoyl cadaverine"
Pathway: Alkaloids
Superclass: Ornithine alkaloids
Class: Polyamines
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
Streptomyces sp.
(bacterium)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
NA
Futian Mangrove Reserve
DOI:
10.1080/14786419.2017.1315578
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
240.3 Da
Threshold ≤ 500
ALogP
1.77
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:
C13H24N2O2
Molecular Weight:
240.3470 Da
SMILES:
CC(=O)NCCCCCNC(=O)CC=C(C)C
InChIKey:
DYULICJOTXQZMF-UHFFFAOYSA-N
InChI:
InChI=1S/C13H24N2O2/c1-11(2)7-8-13(17)15-10-6-4-5-9-14-12(3)16/h7H,4-6,8-10H2,1-3H3,(H,14,16)(H,15,17)
Calculated Properties
ALogP:
1.765 lipophilicity
TPSA:
58.20 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
8
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.6923 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005705
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Ornithine alkaloids
NPClassifier Class:
Polyamines
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.