Details of the Drug

General Information of Drug (ID: DMEOJ89)

• Drug Name: VAGANINE D
• Synonyms: CHEMBL460447; ( )-vaganine D; SCHEMBL15861466; BDBM50242345; [(20S)-20-(N,N-dimethylamino)-3 beta-(senecioylamino)-5 alpha-pregn-16-en-4 beta-yl acetate]

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); 484.7
  Logarithm of the Partition Coefficient (xlogp); 6
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C30H48N2O3
  IUPAC Name: [(3S,4R,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
  Canonical SMILES: C[C@@H](C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@@H]4OC(=O)C)NC(=O)C=C(C)C)C)C)N(C)C
  InChI: InChI=1S/C30H48N2O3/c1-18(2)17-27(34)31-26-14-16-30(6)24-13-15-29(5)22(19(3)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)35-20(4)33/h11,17,19,21,23-26,28H,9-10,12-16H2,1-8H3,(H,31,34)/t19-,21-,23-,24-,25-,26-,28+,29+,30+/m0/s1
  InChIKey: SYWAOYCXRQDRLP-ULERWODGSA-N
• Cross-matching ID:
  PubChem CID: 10051046
  TTD ID: D0N4QQ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cholinesterase (BCHE)	TTEB0GD	CHLE_HUMAN	Inhibitor	[1]

References

• [1] Steroidal alkaloids from the leaves of Sarcococca coriacea of Nepalese origin. J Nat Prod. 2001 Jun;64(6):842-4.