General Information of the Compound
Compound ID
CP0967495
Compound Name
(S)-15-Acetoxy-icosa-5,8,11,13-tetraenoic acid (15(S)-OAc-20 : 4)
    Show/Hide
Structure
Formula
C22H34O4
Molecular Weight
362.51
Canonical SMILES
CCCCC[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OC(C)=O
    Show/Hide
InChI
InChI=1S/C22H34O4/c1-3-4-14-17-21(26-20(2)23)18-15-12-10-8-6-5-7-9-11-13-16-19-22(24)25/h5-6,9-12,15,18,21H,3-4,7-8,13-14,16-17,19H2,1-2H3,(H,24,25)/b6-5-,11-9-,12-10-,18-15+/t21-/m0/s1
    Show/Hide
InChIKey
AGAAOHXFBRGCFM-UZOJNLMYSA-N
Physicochemical Property
logP
5.7583
Rotatable Bonds
15
Heavy Atom Count
26
Polar Areas
63.6
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
26

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 13723984
ChEMBL ID
CHEMBL3349314
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01743, Polyunsaturated fatty acid 5-lipoxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1 Rattus norvegicus (Rat)  1
1
IC50 = 17000 nM
   TI
   LI
   LO
   TS