SCS-C004356

xestonariene H

Pathway: Fatty acids Superclass: Fatty Acids and Conjugates Class: Unsaturated fatty acids

Chemical Structure

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Source Information

Xestospongia testudinaria (sponge)

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

Weizhou Island

DOI: 10.1016/j.ejmech.2014.04.003 · European Journal of Medicinal Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

377.3 Da

Threshold ≤ 500

ALogP

3.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H21BrO3

Molecular Weight:

377.2780 Da

SMILES:

COC(=O)CCCC#CC#CC(O)CCC/C=C/C#C/C=C/Br

InChIKey:

                        BFSOELHRHKBEDS-PBYWIJKSSA-N
                        
                    

InChI:

InChI=1S/C19H21BrO3/c1-23-19(22)16-12-8-5-7-11-15-18(21)14-10-6-3-2-4-9-13-17-20/h2-3,13,17-18,21H,6,8,10,12,14,16H2,1H3/b3-2+,17-13+

Calculated Properties

ALogP:

3.336 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.4211 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004356

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty Acids and Conjugates

NPClassifier Class:

Unsaturated fatty acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25085

Biological Activity Data

No bioactivity data available for this compound.

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