General Information of the Compound
Compound ID
CP0343767
Compound Name
9-methoxy-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d][1,2]oxazole
    Show/Hide
Structure
Formula
C22H31NO3
Molecular Weight
357.494
Canonical SMILES
CCCCCCC(C)(C)c1cc(OC)c2-c3oncc3C(C)(C)Oc2c1
    Show/Hide
InChI
InChI=1S/C22H31NO3/c1-7-8-9-10-11-21(2,3)15-12-17(24-6)19-18(13-15)25-22(4,5)16-14-23-26-20(16)19/h12-14H,7-11H2,1-6H3
    Show/Hide
InChIKey
VFWIRWAAMNBBFG-UHFFFAOYSA-N
Physicochemical Property
logP
6.2257
Rotatable Bonds
7
Heavy Atom Count
26
Polar Areas
44.49
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
26

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 132510986
ChEMBL ID
CHEMBL4444725
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
CL000065 HEK293-EBNA Homo sapiens (Human)  1
1
Ki > 40000 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)  3
1
EC50 = 38.6 nM
   TI
   LI
   LO
   TS
2
IC50 = 4.2 nM
   TI
   LI
   LO
   TS
3
Ki = 12.8 nM
   TI
   LI
   LO
   TS