SCS-C002832

xestospongienol E

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

Hainan Island

DOI: 10.1002/hlca.201100015 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

515.0 Da

Threshold ≤ 500

ALogP

4.21

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C16H19Br3O4

Molecular Weight:

515.0360 Da

SMILES:

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

InChIKey:

                        LPFSGZGTAGPTBH-HWTFCFLGSA-N
                        
                    

InChI:

InChI=1S/C16H19Br3O4/c17-12(11-15(18)19)7-6-9-14(21)13(20)8-4-2-1-3-5-10-16(22)23/h4,7-8,11,13-14,20-21H,3,5-6,9-10H2,(H,22,23)/b8-4+,12-7+/t13-,14+/m0/s1

Calculated Properties

ALogP:

4.213 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-C002832

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: CMNPD21154

Biological Activity Data

No bioactivity data available for this compound.

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