Details of the Drug

General Information of Drug (ID: DMBXGVH)

• Drug Name: Guttiferone I
• Synonyms: Guttiferone I

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 670.9
  Logarithm of the Partition Coefficient (xlogp); 12.2
  Rotatable Bond Count (rotbonds); 13
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C43H58O6
  IUPAC Name: (1R,3E,5S,6R,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methyl-1,5-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
  Canonical SMILES: CC(=CCC/C(=C/C[C@H]1C[C@]2(C(=O)/C(=C(/C3=CC(=C(C=C3)O)O)\\O)/C(=O)[C@](C2=O)([C@]1(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)/C)C
  InChI: InChI=1S/C43H58O6/c1-27(2)13-11-15-31(9)16-18-33-26-42(23-20-29(5)6)38(47)36(37(46)32-17-19-34(44)35(45)25-32)39(48)43(40(42)49,24-21-30(7)8)41(33,10)22-12-14-28(3)4/h13-14,16-17,19-21,25,33,44-46H,11-12,15,18,22-24,26H2,1-10H3/b31-16+,37-36+/t33-,41+,42-,43+/m0/s1
  InChIKey: HIGOXQQRSUDJCL-KJLWUZBSSA-N
• Cross-matching ID:
  PubChem CID: 44584005
  TTD ID: D0D8FE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Oxysterols receptor LXR-alpha (NR1H3)	TTECBXN	NR1H3_HUMAN	Inhibitor	[1]

References

• [1] Guttiferone I, a new prenylated benzophenone from Garcinia humilis as a liver X receptor ligand. J Nat Prod. 2005 Apr;68(4):617-9.