SCS-C002345

β-hexyl-D-arabinoside

Pathway: Fatty acids Superclass: Fatty acyl glycosides Class: Fatty acyl glycosides of mono- and disaccharides Glycoside

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Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Sargassum sp. (NA)

Original source name: Sargassum vachellianum, Ulva lactuca, Sargassum polycystcum, Caulerpa sertularioides, Hypnea charoides, Laurencia majuscule lucas, Hydroclathrus clathratus

Kingdom NA Phylum Ochrophyta Class Phaeophyceae Order Fucales Family Sargassaceae Genus Sargassum Species NA

Xisha Islands

The Journal of Organic Chemistry, 2005.

Drug-likeness (Lipinski Ro5)

Molecular Weight

374.6 Da

Threshold ≤ 500

ALogP

3.92

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H42O5

Molecular Weight:

374.5620 Da

SMILES:

CCCCCCCCCCCCCCCCOC1OCC(O)C(O)C1O

InChIKey:

                        KQFKLUYHYJJLMP-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C21H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-21-20(24)19(23)18(22)17-26-21/h18-24H,2-17H2,1H3

Calculated Properties

ALogP:

3.923 lipophilicity

TPSA:

79.15 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

1.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002345

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty acyl glycosides

NPClassifier Class:

Fatty acyl glycosides of mono- and disaccharides

Glycoside:

Yes

NPClassifier Status:

Classified

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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