SCS-C002821

N-Palmitoyl Taurine

Pathway: Fatty acids Superclass: Fatty amides Class: N-acyl amines

Chemical Structure

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Source Information

Haliclona sp. (sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Haplosclerida Family Chalinidae Genus Haliclona Species NA

Hainan Island

DOI: 10.1007/s10600-009-9226-0 · Chemistry of Natural Compounds

Drug-likeness (Lipinski Ro5)

Molecular Weight

363.6 Da

Threshold ≤ 500

ALogP

4.47

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H37NO4S

Molecular Weight:

363.5640 Da

SMILES:

CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O

InChIKey:

                        LPDJCYFKKSLKRO-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C18H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17-24(21,22)23/h2-17H2,1H3,(H,19,20)(H,21,22,23)

Calculated Properties

ALogP:

4.472 lipophilicity

TPSA:

83.47 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.9444 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002821

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty amides

NPClassifier Class:

N-acyl amines

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19018

Biological Activity Data

No bioactivity data available for this compound.

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