General Information of the Compound
Compound ID
CP0043807
Compound Name
1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
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Synonyms
1,3-dihydroxypropan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
2-AG
2-Ara-Gl
2-Arachidonoyl Glycerol
2-Arachidonoyl-glycerol
2-Arachidonyl-glycerol
2-Arachidonylglycerol
2-Monoarachidonoylglycerol
2-arachidonoylglycerol
5,8,11,14-Eicosatetraenoic acid, 2-hydroxy-1-(hydroxymethyl)ethy
5,8,11,14-Eicosatetraenoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester, (5Z,8Z,11Z,14Z)-
53847-30-6
8D239QDW64
CHEBI:52392
CHEMBL122972
MG(0:0/20:4(5Z,8Z,11Z,14Z)/0:0)
MG(20:4)
RCRCTBLIHCHWDZ-DOFZRALJSA-N
UNII-8D239QDW64
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Structure
Formula
C23H38O4
Molecular Weight
378.553
Canonical SMILES
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC(CO)CO
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InChI
InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-
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InChIKey
RCRCTBLIHCHWDZ-DOFZRALJSA-N
CAS
53847-30-6
Physicochemical Property
logP
5.0285
Rotatable Bonds
17
Heavy Atom Count
27
Polar Areas
66.76
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 5282280
SID: 26683780
ChEMBL ID
CHEMBL122972
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: PT01298, Cannabinoid receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 470 nM
   TI
   LI
   LO
   TS
CL000065 HEK293-EBNA Homo sapiens (Human)  1
1
Ki = 480 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 472 nM
2 Ki = 1000 nM
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000065 HEK293-EBNA Homo sapiens (Human)  1
1
Ki = 1300 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1400 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 1400 nM
Protein ID: PT01099, Fatty-acid amide hydrolase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000100 U-937 Homo sapiens (Human)  1
1
Ki = 5000 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 2-arachidonoylglycerol )
Drug Name 2-arachidonoylglycerol