Details of the Drug

General Information of Drug (ID: DMMKYGP)

• Drug Name: JWH-229
• Synonyms: JWH-229; UNII-8HHX5B1WP5; 8HHX5B1WP5; CHEMBL498346; 1-Methoxy-3-(1',1'-dimethylhexyl)-Delta(8)-THC; BDBM50265755; 832111-99-6; 6H-Dibenzo(b,d)pyran, 3-(1,1-dimethylhexyl)-6a,7,8,10a-tetrahydro-1-methoxy-6,6,9-trimethyl-, (6aR,10aR)-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 370.6
  Logarithm of the Partition Coefficient (xlogp); 8.7
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C25H38O2
  IUPAC Name: (6aR,10aR)-1-methoxy-6,6,9-trimethyl-3-(2-methylheptan-2-yl)-6a,7,8,10a-tetrahydrobenzo[c]chromene
  Canonical SMILES: CCCCCC(C)(C)C1=CC2=C([C@@H]3C=C(CC[C@H]3C(O2)(C)C)C)C(=C1)OC
  InChI: InChI=1S/C25H38O2/c1-8-9-10-13-24(3,4)18-15-21(26-7)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h14-16,19-20H,8-13H2,1-7H3/t19-,20-/m1/s1
  InChIKey: PUBXDTLETUTKIJ-WOJBJXKFSA-N
• Cross-matching ID:
  PubChem CID: 44581105
  CAS Number: 832111-99-6
  TTD ID: D09KFJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cannabinoid receptor 1 (CB1)	TT6OEDT	CNR1_HUMAN	Inhibitor	[1]
Cannabinoid receptor 2 (CB2)	TTMSFAW	CNR2_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Cannabinoid receptor 1 (CB1)	DTT	CNR1	5.59E-02	-0.22	-0.45
Cannabinoid receptor 1 (CB1)	DTT	CNR1	7.68E-01	-0.06	-0.46

References

• [1] Discovery of novel CB2 receptor ligands by a pharmacophore-based virtual screening workflow. J Med Chem. 2009 Jan 22;52(2):369-78.