Details of the Drug

General Information of Drug (ID: DMPIV6J)

• Drug Name: 4-hydroxysaprothoquinone
• Synonyms: 4-hydroxysaprothoquinone; CHEMBL453303; 4-Hydroxysaprorthoquinone; AC1NRZ82; BDBM50242319; 8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione

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); 314.4
  Logarithm of the Partition Coefficient (xlogp); 3.9
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C20H26O3
  IUPAC Name: 8-(4-hydroxy-4-methylpentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
  Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCCC(C)(C)O
  InChI: InChI=1S/C20H26O3/c1-12(2)16-11-14-9-8-13(3)15(7-6-10-20(4,5)23)17(14)19(22)18(16)21/h8-9,11-12,23H,6-7,10H2,1-5H3
  InChIKey: QJYXXTULLNTAEX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 5325817
  TTD ID: D04DJM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
DNA topoisomerase I (TOP1)	TTGTQHC	TOP1_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
DNA topoisomerase I (TOP1)	DTT	TOP1	6.65E-01	0.2	0.39

References

• [1] Bioactive abietane and seco-abietane diterpenoids from Salvia prionitis. J Nat Prod. 2002 Jul;65(7):1016-20.