SCS-C003551

mutafuran H

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

Sanya

DOI: 10.1016/j.chemphyslip.2011.08.002 · Chemistry and Physics of Lipids

Drug-likeness (Lipinski Ro5)

Molecular Weight

410.2 Da

Threshold ≤ 500

ALogP

5.71

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C16H26Br2O2

Molecular Weight:

410.1900 Da

SMILES:

CO[C@H](/C=C/CCCCCCC=C(Br)Br)[C@@H]1CCCO1

InChIKey:

                        PEUQTGHGULKWLT-AEOIHIIDSA-N
                        
                    

InChI:

InChI=1S/C16H26Br2O2/c1-19-14(15-11-9-13-20-15)10-7-5-3-2-4-6-8-12-16(17)18/h7,10,12,14-15H,2-6,8-9,11,13H2,1H3/b10-7+/t14-,15+/m1/s1

Calculated Properties

ALogP:

5.708 lipophilicity

TPSA:

18.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003551

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: CMNPD21202

Biological Activity Data

No bioactivity data available for this compound.

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