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
  ChEBI ID: CHEMBL463805
  TTD ID: D0H8FG
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

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.