SCS-C005702

N 1-acetyl-N7-n-hexanoyl cadaverine

Pathway: Alkaloids Superclass: Ornithine alkaloids Class: Polyamines

Chemical Structure

Structure of N 1-acetyl-N7-n-hexanoyl cadaverine

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

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

242.4 Da

Threshold ≤ 500

ALogP

1.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H26N2O2

Molecular Weight:

242.3630 Da

SMILES:

CCCCCC(=O)NCCCCCNC(C)=O

InChIKey:

                        OSKSPFIGMVUPGV-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H26N2O2/c1-3-4-6-9-13(17)15-11-8-5-7-10-14-12(2)16/h3-11H2,1-2H3,(H,14,16)(H,15,17)

Calculated Properties

ALogP:

1.989 lipophilicity

TPSA:

58.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.8462 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005702

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Ornithine alkaloids

NPClassifier Class:

Polyamines

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29979

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds