General Information of the Compound
Compound ID
CP0372903
Compound Name
(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
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Synonyms
(13S)-Hydroxyoctadecadienoic acid
(9Z, 11E)-(13S)-13-Hydroxyoctadeca-9,11-dienoic acid
(9Z,11E)-(13S)-13-Hydroxyoctadeca-9,11-dienoic acid
(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
(S)-Coriolic acid
10219-69-9
13(S)-HODE
13(S)-Hydroxy-9(Z),11(E)-octadecadienoic acid
13(S)-Hydroxyoctadeca-9Z,11E-dienoic acid
13-Hydroxyoctadecadienoic acid
13S-HODE
13S-Hydroxy-9Z,11E-octadecadienoic acid
29623-28-7
5204-88-6
9,11-Octadecadienoic acid, 13-hydroxy-, (R-(E,Z))-
AC1O5YAH
CHEBI:34154
CHEMBL451721
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Structure
Formula
C18H32O3
Molecular Weight
296.451
Canonical SMILES
CCCCC[C@H](O)\C=C\C=C/CCCCCCCC(O)=O
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InChI
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1
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InChIKey
HNICUWMFWZBIFP-IRQZEAMPSA-N
CAS
5204-88-6
29623-28-7
10219-69-9
Physicochemical Property
logP
4.8553
Rotatable Bonds
14
Heavy Atom Count
21
Polar Areas
57.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
21

"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).

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PubChem ID
CID: 6443013
SID: 15951085
ChEMBL ID
CHEMBL451721
DrugBank ID
DB06926
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1
 Cell Line Info 
Rattus norvegicus (Rat)  1
1
IC50 = 82000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid )
Drug Name (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
Target(s)
Peroxisome proliferator-activated receptor gamma (PPAR-gamma)
 Target Info 
Inhibitor