SCS-C004228

xestonariene A

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

369.3 Da

Threshold ≤ 500

ALogP

5.92

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C19H29BrO2

Molecular Weight:

369.3430 Da

SMILES:

COC(=O)CCCCCC#C/C=C/CCCCCC/C=C/Br

InChIKey:

                        GBJNPTCLVKKQCK-GSQCLYJKSA-N
                        
                    

InChI:

InChI=1S/C19H29BrO2/c1-22-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20/h2-3,16,18H,4,6,8-15,17H2,1H3/b3-2+,18-16+

Calculated Properties

ALogP:

5.919 lipophilicity

TPSA:

26.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.6316 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004228

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: CMNPD25078

Biological Activity Data

No bioactivity data available for this compound.

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