SCS-C004237

xestospongiene S

Pathway: Fatty acids Superclass: Fatty Acids and Conjugates Class: Hydroxy 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.tet.2010.11.045 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

428.2 Da

Threshold ≤ 500

ALogP

3.80

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H24Br2O4

Molecular Weight:

428.1610 Da

SMILES:

COC(=O)CC/C=C\[C@@H](O)[C@@H](O)CCCCCC=C(Br)Br

InChIKey:

                        FFPKKWNJQCYPHB-QDIXBRCLSA-N
                        
                    

InChI:

InChI=1S/C15H24Br2O4/c1-21-15(20)11-7-6-9-13(19)12(18)8-4-2-3-5-10-14(16)17/h6,9-10,12-13,18-19H,2-5,7-8,11H2,1H3/b9-6-/t12-,13+/m0/s1

Calculated Properties

ALogP:

3.799 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004237

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty Acids and Conjugates

NPClassifier Class:

Hydroxy fatty acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD21180

Biological Activity Data

No bioactivity data available for this compound.

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