SCS-C004333
(6Z,9Z,12Z,15Z)-1-(2-phenylethylamino)octadeca-6,9,12,15-tetraen-3-one
Pathway: Fatty acids
Superclass: Fatty amides
Class: N-acyl amines
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Haliclona sp.
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Haplosclerida
Family
Chalinidae
Genus
Haliclona
Species
NA
Weizhou Island
DOI:
10.1002/hlca.200900357
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
379.6 Da
Threshold ≤ 500
ALogP
6.36
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C26H37NO
Molecular Weight:
379.5880 Da
SMILES:
CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CCNCCc1ccccc1
InChIKey:
MYIWPLUHRJABDK-LTKCOYKYSA-N
InChI:
InChI=1S/C26H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(28)22-24-27-23-21-25-18-15-14-16-19-25/h3-4,6-7,9-10,12-16,18-19,27H,2,5,8,11,17,20-24H2,1H3/b4-3-,7-6-,10-9-,13-12-
Calculated Properties
ALogP:
6.363 lipophilicity
TPSA:
29.10 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
16
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.4231 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004333
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty amides
NPClassifier Class:
N-acyl amines
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.