General Information of the Compound
Compound ID
CP0045030
Compound Name
(6aR,10aR)-3-(1,1-dimethylbutyl)-6a,7,10,10a-tetrahydro-6,6,9-trimethyl-6Hdibenzo[b,d]pyran
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Synonyms
(6AR,10AR)-3-(1,1-DIMETHYLBUTYL)-6A,7,10,10A-TETRAHYDRO-6,6,9-TRIMETHYL-6H-DIBENZO[B,D]PYRAN
(6aR,10aR)-6,6,9-Trimethyl-3-(2-methyl-2-pentanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene
(6aR,10aR)-6,6,9-trimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromene
(6aR,10aR)-6,6,9-trimethyl-3-(2-methylpentan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene
259869-55-1
AC1OCFIJ
CHEMBL371214
JW 133
JW-133/JW133
JWH 133
JWH-133
JWH133
YSBFLLZNALVODA-RBUKOAKNSA-N
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Structure
Formula
C22H32O
Molecular Weight
312.497
Canonical SMILES
CCCC(C)(C)c1ccc2[C@@H]3CC(C)=CC[C@H]3C(C)(C)Oc2c1
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InChI
InChI=1S/C22H32O/c1-7-12-21(3,4)16-9-10-17-18-13-15(2)8-11-19(18)22(5,6)23-20(17)14-16/h8-10,14,18-19H,7,11-13H2,1-6H3/t18-,19+/m0/s1
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InChIKey
YSBFLLZNALVODA-RBUKOAKNSA-N
Physicochemical Property
logP
6.3752
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
9.23
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Complexity
23

"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: 6918505
SID: 15247833
ChEMBL ID
CHEMBL371214
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  4
1
IC50 > 10000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 116.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 677 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
Ki > 10000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
Ki > 1000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.797 nM
2 Ki = 677 nM
Protein ID: PT00834, Cannabinoid receptor 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  3
1
EC50 = 4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
Ki = 3.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
EC50 = 391.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  6
1
IC50 = 81.8 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 550 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
Ki = 1.82 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
Ki = 3 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
5
Ki = 3.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
6
Ki = 140 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 0.023 nM
2 Ki = 3 nM
3 Ki = 3.4 nM
4 Ki = 20.3 nM
Clinical Information about the Compound
Drug 1 ( JWH-133 )
Drug Name JWH-133
Target(s)
Cannabinoid receptor 2 (CB2)
 Target Info 
Inhibitor
Cannabinoid receptor 1 (CB1)
 Target Info 
Inhibitor