Details of the Drug

General Information of Drug (ID: DMZIQ56)

• Drug Name: 24-ethylcholest-6-ene-3,5-diol
• Synonyms: CHEMBL201866; 24-ethylcholest-6-ene-3,5-diol

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); 430.7
  Logarithm of the Partition Coefficient (xlogp); 8.4
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C29H50O2
  IUPAC Name: (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
  Canonical SMILES: CCC(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4([C@@]3(CC[C@@H](C4)O)C)O)C)C(C)C
  InChI: InChI=1S/C29H50O2/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-13-17-29(31)18-22(30)12-16-28(29,6)26(23)14-15-27(24,25)5/h13,17,19-26,30-31H,7-12,14-16,18H2,1-6H3/t20-,21?,22+,23+,24-,25+,26+,27-,28-,29?/m1/s1
  InChIKey: CIZGZRCBMJRIFK-VRGDKWBFSA-N
• Cross-matching ID:
  PubChem CID: 44407138
  TTD ID: D0V3LC

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.