Details of the Drug

General Information of Drug (ID: DMX40NM)

• Drug Name: SCANDENOLIDE
• Synonyms: Scandenolide; 23758-16-9; AC1Q62GG; AC1L40IU; NSC145911; NSC-145911; 10a-methyl-3-methylidene-2,6-dioxodecahydro-4,7-(metheno)furo[3,2-c]oxireno[f]oxacycloundecin-8(6h)-yl acetate; 5H-7,4-Methenofuro(3,2-c)oxireno(f)oxacycloundecin-5,9(7H)-dione, 3-(acetyloxy)-1a,2,3,7a,8,10a,11,11a-octahydro-11a-methyl-8-methylene-, (1aS-(1aR*,3R*,7S*,7aS*,10aR*,11aR*))-

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); 334.3
  Logarithm of the Partition Coefficient (xlogp); 0.8
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C17H18O7
  IUPAC Name: (8-methyl-3-methylidene-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl) acetate
  Canonical SMILES: CC(=O)OC1CC2C(O2)(CC3C(C4C=C1C(=O)O4)C(=C)C(=O)O3)C
  InChI: InChI=1S/C17H18O7/c1-7-14-11-4-9(16(20)22-11)10(21-8(2)18)5-13-17(3,24-13)6-12(14)23-15(7)19/h4,10-14H,1,5-6H2,2-3H3
  InChIKey: SLIMCFUYVZKJTC-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 98927
  CAS Number: 23758-16-9
  TTD ID: D06ZIE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nuclear factor NF-kappa-B (NFKB)	TTSXVID	NFKB1_HUMAN ; NFKB2_HUMAN ; TF65_HUMAN ; RELB_HUMAN ; REL_HUMAN	Inhibitor	[1]

References

• [1] Quantitative structure-activity relationship of sesquiterpene lactones as inhibitors of the transcription factor NF-kappaB. J Med Chem. 2004 Nov 18;47(24):6042-54.