General Information of the Compound
Compound ID
CP0396832
Compound Name
(5aR,11bR)-11-hydroxy-6,6-dimethyl-9-(2-methyloctan-2-yl)-4,5,5a,11b-tetrahydro-1H-oxepino[4,5-c]chromen-2-one
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Structure
Formula
C24H36O4
Molecular Weight
388.548
Canonical SMILES
CCCCCCC(C)(C)c1cc(O)c2[C@@H]3CC(=O)OCC[C@H]3C(C)(C)Oc2c1
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InChI
InChI=1S/C24H36O4/c1-6-7-8-9-11-23(2,3)16-13-19(25)22-17-15-21(26)27-12-10-18(17)24(4,5)28-20(22)14-16/h13-14,17-18,25H,6-12,15H2,1-5H3/t17-,18-/m1/s1
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InChIKey
RJVNXLPQGZEUNJ-QZTJIDSGSA-N
Physicochemical Property
logP
5.848
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
55.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 89995201
ChEMBL ID
CHEMBL3265175
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: PT00834, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 94 nM
   TI
   LI
   LO
   TS
Protein ID: PT01998, Cannabinoid receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 803 nM
   TI
   LI
   LO
   TS