SCS-C003253

taurinated fatty acid

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

Chemical Structure

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Source Information

Axinella sp. (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Axinellida Family Axinellidae Genus Axinella Species NA

Hainan Island

DOI: 10.1039/c4np00144c · Natural Product Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

375.6 Da

Threshold ≤ 500

ALogP

4.64

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H37NO4S

Molecular Weight:

375.5750 Da

SMILES:

CCCCC/C=C\CCCCCCCCCC(=O)NCCS(=O)(=O)O

InChIKey:

                        OIAJSMGFORXQES-SREVYHEPSA-N
                        
                    

InChI:

InChI=1S/C19H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)20-17-18-25(22,23)24/h6-7H,2-5,8-18H2,1H3,(H,20,21)(H,22,23,24)/b7-6-

Calculated Properties

ALogP:

4.638 lipophilicity

TPSA:

83.47 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.8421 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003253

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: CMNPD23686

Biological Activity Data

No bioactivity data available for this compound.

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