SCS-C008399

nonadecyl ether of glycerol

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Simple indole alkaloids

Chemical Structure

Structure of nonadecyl ether of glycerol

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

Iotrochota sp (marine sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order NA Family NA Genus NA Species NA

South China Sea

DOI: 10.13400/j.cnki.cjmd.2016.04.003

Drug-likeness (Lipinski Ro5)

Molecular Weight

224.1 Da

Threshold ≤ 500

ALogP

2.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H6BrNO

Molecular Weight:

224.0570 Da

SMILES:

O=Cc1c[nH]c2ccc(Br)cc12

InChIKey:

                        PEENKJZANBYXNB-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C9H6BrNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H

Calculated Properties

ALogP:

2.743 lipophilicity

TPSA:

32.86 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008399

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids

NPClassifier Class:

Simple indole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds