Details of the Drug

General Information of Drug (ID: DMV0PT8)

• Drug Name: 7-hydroxycostunolide
• Synonyms: 7-hydroxycostunolide; NSC711176; AC1NV7KU; CHEMBL206443; CHEMBL1976955; NSC-711176; Cyclodeca[b]furan-2(3H)-one,4,5,8,9,11a-hexahydro-3a-hydroxy- 6,10-dimethyl-3-methylene-, stereoisomer

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); 248.32
  Logarithm of the Partition Coefficient (xlogp); 1.8
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C15H20O3
  IUPAC Name: (3aR,6E,10E,11aR)-3a-hydroxy-6,10-dimethyl-3-methylidene-5,8,9,11a-tetrahydro-4H-cyclodeca[b]furan-2-one
  Canonical SMILES: C/C/1=C\\CC/C(=C/[C@@H]2[C@@](CC1)(C(=C)C(=O)O2)O)/C
  InChI: InChI=1S/C15H20O3/c1-10-5-4-6-11(2)9-13-15(17,8-7-10)12(3)14(16)18-13/h5,9,13,17H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,15-/m1/s1
  InChIKey: AZKRCCHLNBJNOK-HZAIZTQPSA-N
• Cross-matching ID:
  PubChem CID: 5471440
  TTD ID: D0N2GO
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

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] Development of a structural model for NF-kappaB inhibition of sesquiterpene lactones using self-organizing neural networks. J Med Chem. 2006 Apr 6;49(7):2241-52.