SCS-C003203

xestospongienol B

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

436.1 Da

Threshold ≤ 500

ALogP

3.49

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H20Br2O4

Molecular Weight:

436.1400 Da

SMILES:

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

InChIKey:

                        OGYZPLNGMUVBNX-INPMRFHJSA-N
                        
                    

InChI:

InChI=1S/C16H20Br2O4/c17-12-11-13(18)7-6-9-15(20)14(19)8-4-2-1-3-5-10-16(21)22/h4,7-8,11-12,14-15,19-20H,3,5-6,9-10H2,(H,21,22)/b8-4+,12-11-,13-7+/t14-,15+/m1/s1

Calculated Properties

ALogP:

3.490 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-C003203

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: CMNPD21151

Biological Activity Data

No bioactivity data available for this compound.

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