Details of the Drug

General Information of Drug (ID: DMPL80G)

• Drug Name: (24S)-ethylcholesta-7,9(11),22(E)-triene-3b-ol
• Synonyms: CHEMBL202119; (24S)-ethylcholesta-7,9(11),22(E)-triene-3b-ol

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); 410.7
  Logarithm of the Partition Coefficient (xlogp); 8
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C29H46O
  IUPAC Name: (3S,8S,10S,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
  Canonical SMILES: CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@H]2C=CC4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
  InChI: InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,15,19-26,30H,7,12-14,16-18H2,1-6H3/b9-8+/t20-,21-,22?,23+,24+,25-,26+,28+,29-/m1/s1
  InChIKey: ZFRLPKWDPDXIMP-BLDYNFBXSA-N
• Cross-matching ID:
  PubChem CID: 44407193
  TTD ID: D01GWN

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.