SCS-C006830

xestospongic acid ethyl ester

Pathway: Fatty acids Superclass: Fatty esters Class: Wax monoesters

Chemical Structure

Structure of xestospongic acid ethyl ester

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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

Xestospongia testudinaria (sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Petrosiidae Genus Xestospongia Species Xestospongia testudinaria

South China Sea · 7-10 m

DOI: 10.1016/j.chemphyslip.2011.08.002 · Chemistry and Physics of Lipids

Drug-likeness (Lipinski Ro5)

Molecular Weight

377.3 Da

Threshold ≤ 500

ALogP

4.98

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H25BrO2

Molecular Weight:

377.3220 Da

SMILES:

CCOC(=O)CCCC#CC#CCCCCCCC#C/C=C/Br

InChIKey:

                        RQDVGKQXVLWXLM-HTXNQAPBSA-N
                        
                    

InChI:

InChI=1S/C20H25BrO2/c1-2-23-20(22)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21/h17,19H,2-5,7,9,11,14,16,18H2,1H3/b19-17+

Calculated Properties

ALogP:

4.979 lipophilicity

TPSA:

26.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.5500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006830

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty esters

NPClassifier Class:

Wax monoesters

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.

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