General Information of the Compound
Compound ID
CP0394718
Compound Name
1,3-dihydroxypropan-2-yl 8-(3-hydroxy-5-pentylphenoxy)octanoate
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Structure
Formula
C22H36O6
Molecular Weight
396.524
Canonical SMILES
CCCCCc1cc(O)cc(OCCCCCCCC(=O)OC(CO)CO)c1
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InChI
InChI=1S/C22H36O6/c1-2-3-7-10-18-13-19(25)15-20(14-18)27-12-9-6-4-5-8-11-22(26)28-21(16-23)17-24/h13-15,21,23-25H,2-12,16-17H2,1H3
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InChIKey
NFGYARFBOHIJLZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.7407
Rotatable Bonds
16
Heavy Atom Count
28
Polar Areas
96.22
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
28

"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: 56925623
SID: 135607864
ChEMBL ID
CHEMBL1923756
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 = 5600 nM
   TI
   LI
   LO
   TS
Protein ID: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 7870 nM
   TI
   LI
   LO
   TS