Details of the Drug

General Information of Drug (ID: DMF28IU)

• Drug Name: PUUPEHEDIONE
• Synonyms: Puupehedione; 151345-10-7; CHEMBL1163875; (4aS,6aS,12bS)-4,4,6a,12b-Tetramethyl-1,3,4,4a,5,6,6a,12b-octahydro-2H-benzo(a)xanthene-9,10-dione; (4aS,6aS,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthene-9,10-dione; (4aS,6aS,12bS)-4,4,6a,12b-Tetramethyl-1,3,4,4a,5,6,6a,12b-octahydro-2H-benzo[a]xanthene-9,10-dione; AC1LA1R0; DTXSID90164766

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 326.4
  Logarithm of the Partition Coefficient (xlogp); 3.7
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C21H26O3
  IUPAC Name: (4aS,6aS,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6-hexahydrobenzo[a]xanthene-9,10-dione
  Canonical SMILES: C[C@]12CCCC([C@@H]1CC[C@]3(C2=CC4=CC(=O)C(=O)C=C4O3)C)(C)C
  InChI: InChI=1S/C21H26O3/c1-19(2)7-5-8-20(3)17(19)6-9-21(4)18(20)11-13-10-14(22)15(23)12-16(13)24-21/h10-12,17H,5-9H2,1-4H3/t17-,20-,21-/m0/s1
  InChIKey: QLFLHSQZFRDPFM-YYWHXJBOSA-N
• Cross-matching ID:
  PubChem CID: 460087
  CAS Number: 151345-10-7
  TTD ID: D05FJM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 12-lipoxygenase (12-LOX)	TT12ABZ	LOX12_HUMAN	Inhibitor	[1]
Arachidonate 15-lipoxygenase (15-LOX)	TTN9T81	LOX15_HUMAN	Inhibitor	[1]
LOX-5 messenger RNA (ALOX5 mRNA)	TTSJ6Q4	LOX5_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
LOX-5 messenger RNA (ALOX5 mRNA)	DTT	ALOX5	9.43E-03	0.14	0.28

References

• [1] Using enzyme assays to evaluate the structure and bioactivity of sponge-derived meroterpenes. J Nat Prod. 2009 Oct;72(10):1857-63.