General Information of the Compound
Compound ID
CP0492411
Compound Name
1,3-dihydroxypropan-2-yl 8-[3-hydroxy-5-(2-methyloctan-2-yl)phenoxy]octanoate
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Structure
Formula
C26H44O6
Molecular Weight
452.632
Canonical SMILES
CCCCCCC(C)(C)c1cc(O)cc(OCCCCCCCC(=O)OC(CO)CO)c1
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InChI
InChI=1S/C26H44O6/c1-4-5-6-11-14-26(2,3)21-16-22(29)18-23(17-21)31-15-12-9-7-8-10-13-25(30)32-24(19-27)20-28/h16-18,24,27-29H,4-15,19-20H2,1-3H3
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InChIKey
NUCDCMLWTLPWOQ-UHFFFAOYSA-N
Physicochemical Property
logP
5.256
Rotatable Bonds
18
Heavy Atom Count
32
Polar Areas
96.22
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 56925628
SID: 135607869
ChEMBL ID
CHEMBL1923762
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 = 1120 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 = 790 nM
   TI
   LI
   LO
   TS