Details of the Drug

General Information of Drug (ID: DMD8O7S)

• Drug Name: HALOXYSTEROL B
• Synonyms: haloxysterol B; CHEMBL202223

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); 444.7
  Logarithm of the Partition Coefficient (xlogp); 6.8
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C29H48O3
  IUPAC Name: (1S,3S,10R,13S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
  Canonical SMILES: CC[C@H](C[C@H]([C@@H](C)[C@H]1CCC2[C@@]1(CCC3C2C=CC4=C[C@H](C[C@@H]([C@]34C)O)O)C)O)C(C)C
  InChI: InChI=1S/C29H48O3/c1-7-19(17(2)3)14-26(31)18(4)23-10-11-24-22-9-8-20-15-21(30)16-27(32)29(20,6)25(22)12-13-28(23,24)5/h8-9,15,17-19,21-27,30-32H,7,10-14,16H2,1-6H3/t18-,19+,21+,22?,23+,24?,25?,26+,27-,28+,29-/m0/s1
  InChIKey: MVMHIMFXUANMIR-IWAMNEIESA-N
• Cross-matching ID:
  PubChem CID: 11690845
  TTD ID: D0X3FF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Acetylcholinesterase (AChE)	TT1RS9F	ACES_HUMAN	Inhibitor	[1]
Cholinesterase (BCHE)	TTEB0GD	CHLE_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
Acetylcholinesterase (AChE)	DTT	ACHE	6.39E-02	-1.07	-1.15

References

• [1] Isolation and cholinesterase-inhibition studies of sterols from Haloxylon recurvum. Bioorg Med Chem Lett. 2006 Feb;16(3):573-80.