SCS-C004280

xestospongiene X

Pathway: Fatty acids Superclass: Fatty Acids and Conjugates

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

464.2 Da

Threshold ≤ 500

ALogP

4.23

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H24Br2O4

Molecular Weight:

464.1940 Da

SMILES:

COC(=O)CCCC#C/C=C\[C@@H](OC)[C@@H](O)CC/C=C(Br)/C=C\Br

InChIKey:

                        BIGXACZUEACJGU-NPBZQXFTSA-N
                        
                    

InChI:

InChI=1S/C18H24Br2O4/c1-23-17(16(21)10-8-9-15(20)13-14-19)11-6-4-3-5-7-12-18(22)24-2/h6,9,11,13-14,16-17,21H,5,7-8,10,12H2,1-2H3/b11-6-,14-13-,15-9-/t16-,17+/m0/s1

Calculated Properties

ALogP:

4.233 lipophilicity

TPSA:

55.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004280

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty Acids and Conjugates

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD21185

Biological Activity Data

No bioactivity data available for this compound.

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