SCS-C004322

xestospongiene O

Pathway: Fatty acids Superclass: Fatty Acids and Conjugates Class: Methoxy 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

442.2 Da

Threshold ≤ 500

ALogP

4.45

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H26Br2O4

Molecular Weight:

442.1880 Da

SMILES:

COC(=O)CCC(/C=C/[C@H](O)CCCCCC=C(Br)Br)OC

InChIKey:

                        IPOHXAFISLFILY-PRVNMSPQSA-N
                        
                    

InChI:

InChI=1S/C16H26Br2O4/c1-21-14(11-12-16(20)22-2)10-9-13(19)7-5-3-4-6-8-15(17)18/h8-10,13-14,19H,3-7,11-12H2,1-2H3/b10-9+/t13-,14?/m1/s1

Calculated Properties

ALogP:

4.453 lipophilicity

TPSA:

55.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.6875 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004322

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty Acids and Conjugates

NPClassifier Class:

Methoxy fatty acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD21176

Biological Activity Data

No bioactivity data available for this compound.

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