General Information of the Compound
Compound ID
CP0056538
Compound Name
(S)-1-hydroxymethyl-2-octanoyloxy-ethyl ester
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Synonyms
(S)-3-Hydroxypropane-1,2-diyl dioctanoate
1,2-Dicapryloyl-sn-glycerol
1,2-dioctanoyl-sn-glycerol
1,2-octanoyl-sn-diglyceride
4-02-00-00990 (Beilstein Handbook Reference)
60514-48-9
A-Dicaprylin
AC1L3XZK
BRN 1714754
BSPBio_001291
CBiol_001868
CHEBI:76979
CHEMBL55267
D-alpha,beta-Dicaprylin
DG(8:0/8:0/0:0)
Dicaprylglyceride
KBioGR_000011
KBioSS_000011
Octanoic acid, 1-(hydroxymethyl)-1,2-ethanediyl ester, (S)-
SCHEMBL466152
sn-1,2-Dioctanoylglycerol
sn-1,2-dicaprilin
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Structure
Formula
C19H36O5
Molecular Weight
344.492
Canonical SMILES
CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC
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InChI
InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3/t17-/m0/s1
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InChIKey
ZQBULZYTDGUSSK-KRWDZBQOSA-N
CAS
60514-48-9
Physicochemical Property
logP
4.1547
Rotatable Bonds
16
Heavy Atom Count
24
Polar Areas
72.83
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 148879
SID: 56268605
ChEMBL ID
CHEMBL55267
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: PT00858, Protein kinase C alpha type
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 40.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 33 nM
Clinical Information about the Compound
Drug 1 ( 1,2-dioctanoyl-sn-glycerol )
Drug Name 1,2-dioctanoyl-sn-glycerol
Target(s)
Protein kinase C alpha (PRKCA)
 Target Info 
Inhibitor