Details of the Drug

General Information of Drug (ID: DMLDYVB)

Drug Name
TURBINATINE
Synonyms Turbinatine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 530.6
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C27H34N2O9
IUPAC Name
methyl (Z)-2-[(2S,3S,4S,12bS)-3-ethenyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-hydroxyprop-2-enoate
Canonical SMILES
COC(=O)/C(=C\\O)/[C@H]1C[C@H]2C3=C(CCN2[C@H]([C@H]1C=C)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)C5=CC=CC=C5N3
InChI
InChI=1S/C27H34N2O9/c1-3-13-16(17(11-30)26(35)36-2)10-19-21-15(14-6-4-5-7-18(14)28-21)8-9-29(19)25(13)38-27-24(34)23(33)22(32)20(12-31)37-27/h3-7,11,13,16,19-20,22-25,27-28,30-34H,1,8-10,12H2,2H3/b17-11-/t13-,16-,19-,20-,22-,23+,24-,25-,27+/m0/s1
InChIKey
XAYUCVICBPYPRE-LPRPFWDGSA-N
Cross-matching ID
PubChem CID
44559633
TTD ID
D0I0EN

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Indole glucoalkaloids from Chimarrhis turbinata and their evaluation as antioxidant agents and acetylcholinesterase inhibitors. J Nat Prod. 2004 Nov;67(11):1882-5.