SCS-C001751
(2S,3R,4E)-2-(hexadecanoylamino)-4-eicosene-l,3-diol
Pathway: Fatty acids
Superclass: Fatty amides
Class: N-acyl amines | N-acyl ethanolamines (endocannabinoids)
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
Bugula neritina
(marine bryozoan)
Kingdom
Metazoa
Phylum
Bryozoa
Class
Gymnolaemata
Order
Cheilostomatida
Family
Bugulidae
Genus
Bugula
Species
Bugula neritina
Daya Bay
DOI:
10.3390/md12041987
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
327.5 Da
Threshold ≤ 500
ALogP
3.57
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H37NO3
Molecular Weight:
327.5090 Da
SMILES:
CCCCCC/C=C/[C@@H](O)[C@@H](CO)CNC(=O)CCCCCC
InChIKey:
FPQSFOKIOLXIJD-BMQSUSBESA-N
InChI:
InChI=1S/C19H37NO3/c1-3-5-7-9-10-11-13-18(22)17(16-21)15-20-19(23)14-12-8-6-4-2/h11,13,17-18,21-22H,3-10,12,14-16H2,1-2H3,(H,20,23)/b13-11+/t17-,18-/m1/s1
Calculated Properties
ALogP:
3.569 lipophilicity
TPSA:
69.56 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
15
Ring Count:
0
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.8421 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001751
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty amides
NPClassifier Class:
N-acyl amines
N-acyl ethanolamines (endocannabinoids)
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.