Details of the Drug

General Information of Drug (ID: DMYQHER)

• Drug Name: Diterpene triepoxide derivative 1
• Synonyms: PMID27977313-Compound-37
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 360.4
  Logarithm of the Partition Coefficient (xlogp); 0.2
  Rotatable Bond Count (rotbonds); 1
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C20H24O6
  IUPAC Name: (1R,2R,4R,5R,7S,8S,9R,11R,13R)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
  Canonical SMILES: CC(C)[C@]12[C@H](O1)[C@@H]3[C@]4(O3)[C@@]5(CCC6=C([C@H]5C[C@@H]7[C@@]4([C@H]2O)O7)COC6=O)C
  InChI: InChI=1S/C20H24O6/c1-8(2)18-13(25-18)14-20(26-14)17(3)5-4-9-10(7-23-15(9)21)11(17)6-12-19(20,24-12)16(18)22/h8,11-14,16,22H,4-7H2,1-3H3/t11-,12-,13-,14-,16+,17-,18-,19+,20+/m1/s1
  InChIKey: DFBIRQPKNDILPW-IJWWASSVSA-N
• Cross-matching ID:
  PubChem CID: 133613148
  CAS Number: 38748-32-2
  TTD ID: D0CF4R

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Thioredoxin reductase (PRDX5)	TTLPJWH	PRDX5_HUMAN	Not Available	[1]

References

• [1] Thioredoxin reductase inhibitors: a patent review.Expert Opin Ther Pat. 2017 May;27(5):547-556.