Details of the Drug

General Information of Drug (ID: DMD4YPO)

• Drug Name: (+)-(5S,8S,9R,10S)-20-methoxypuupehenone
• Synonyms: (+)-(5S,8S,9R,10S)-20-Methoxypuupehenone; CHEMBL463805; Methoxypuupehenone; AC1LCV1Q; BDBM50242010; (4aS,6aS,12aR,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-9-one; 9H-benzo[a]xanthen-9-one, 1,2,3,4,4a,5,6,6a,12a,12b-decahydro-10-methoxy-4,4,6a,12b-tetramethyl-, (4aS,6aS,12aR,12bS)-; InChI=1/C22H30O3/c1-20(2)8-6-9-21(3)18(20)7-10-22(4)19(21)12-14-11-17(24-5)15(23)13-16(14)25-22/h11-13,18-19H,6-10H2,1-5H3/t18-,19+,21-,22-/m0/s

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); 342.5
  Logarithm of the Partition Coefficient (xlogp); 5.1
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C22H30O3
  IUPAC Name: (4aS,6aS,12aR,12bS)-10-methoxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-9-one
  Canonical SMILES: C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C=C4C=C(C(=O)C=C4O3)OC)C)(C)C
  InChI: InChI=1S/C22H30O3/c1-20(2)8-6-9-21(3)18(20)7-10-22(4)19(21)12-14-11-17(24-5)15(23)13-16(14)25-22/h11-13,18-19H,6-10H2,1-5H3/t18-,19+,21-,22-/m0/s1
  InChIKey: ZBJMJNFORKVCHU-MXNKGDRCSA-N
• Cross-matching ID:
  PubChem CID: 637821
  TTD ID: D0H8FG

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]

References

• [1] Exploring sponge-derived terpenoids for their potency and selectivity against 12-human, 15-human, and 15-soybean lipoxygenases. J Nat Prod. 2003 Feb;66(2):230-5.