SCS-C003284

xestospongienol J

Pathway: 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

Hainan Island

DOI: 10.1002/hlca.201100015 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

357.2 Da

Threshold ≤ 500

ALogP

2.77

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H21BrO4

Molecular Weight:

357.2440 Da

SMILES:

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

InChIKey:

                        CMLHOHSLXZMHDU-WYGLARBGSA-N
                        
                    

InChI:

InChI=1S/C16H21BrO4/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h4-6,9-10,13-15,18-19H,3,7-8,11-12H2,(H,20,21)/b5-4+,10-6+,13-9-/t14-,15+/m1/s1

Calculated Properties

ALogP:

2.768 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.4375 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003284

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD21159

Biological Activity Data

No bioactivity data available for this compound.

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