SCS-C003336

topsendine E

Pathway: Alkaloids Superclass: Nicotinic acid alkaloids Class: Pyridine 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.

Download: SDF SMILES

Source Information

Topsentia sp. (marine sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Suberitida Family Halichondriidae Genus Topsentia Species NA

Lingshui

DOI: 10.1016/j.tet.2014.03.051 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.5 Da

Threshold ≤ 500

ALogP

4.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H32N2O

Molecular Weight:

304.4780 Da

SMILES:

CC(CCCC/C=C\CCCCc1cccnc1)CN(C)O

InChIKey:

                        MLTMTHGHTQTYGK-ARJAWSKDSA-N
                        
                    

InChI:

InChI=1S/C19H32N2O/c1-18(17-21(2)22)12-9-7-5-3-4-6-8-10-13-19-14-11-15-20-16-19/h3-4,11,14-16,18,22H,5-10,12-13,17H2,1-2H3/b4-3-

Calculated Properties

ALogP:

4.868 lipophilicity

TPSA:

36.36 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.6316 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003336

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Nicotinic acid alkaloids

NPClassifier Class:

Pyridine alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25135

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds