SCS-C001196

(6Z,9Z,12Z,15Z)-1-[(2-phenylethyl)amino]octadeca-6,9,12,15-tetraen-3-one

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

Chemical Structure

Structure of (6Z,9Z,12Z,15Z)-1-[(2-phenylethyl)amino]octadeca-6,9,12,15-tetraen-3-one

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Source Information

Haliclona sp. (sponge)

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

Beibu Gulf

DOI: 10.1002/hlca.200900357 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

381.6 Da

Threshold ≤ 500

ALogP

6.54

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C26H39NO

Molecular Weight:

381.6040 Da

SMILES:

CCCCCC=CCC=CCC=CCC(=O)CN(CC)CCc1ccccc1

InChIKey:

                        QBGUPTPVGDCXPN-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C26H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-18-21-26(28)24-27(4-2)23-22-25-19-16-15-17-20-25/h8-9,11-12,14-20H,3-7,10,13,21-24H2,1-2H3

Calculated Properties

ALogP:

6.539 lipophilicity

TPSA:

20.31 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001196

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

Biological Activity Data

No bioactivity data available for this compound.

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