SCS-C001072

methyl 5-[5-[(4Z,6Z)-5,7-dibromohepta-4,6-dienoyl]furan-2-yl]-5-oxopentanoate

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 · 20°54′N, 109°06′E

DOI: 10.1016/j.tet.2010.11.045 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

462.1 Da

Threshold ≤ 500

ALogP

4.96

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H18Br2O5

Molecular Weight:

462.1340 Da

SMILES:

COC(=O)CCCC(=O)c1ccc(C(=O)CC/C=C(Br)/C=C\Br)o1

InChIKey:

                        IMRAOKDFTXXREU-VVDMYENYSA-N
                        
                    

InChI:

InChI=1S/C17H18Br2O5/c1-23-17(22)7-3-6-14(21)16-9-8-15(24-16)13(20)5-2-4-12(19)10-11-18/h4,8-11H,2-3,5-7H2,1H3/b11-10-,12-4-

Calculated Properties

ALogP:

4.956 lipophilicity

TPSA:

73.58 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3529 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001072

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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