Details of the Drug

General Information of Drug (ID: DMKDMPL)

Drug Name
Salvinorin B methylthiomethyl ether
Synonyms CHEMBL403658; salvinorin B methylthiomethyl ether
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): 0 Molecular Weight (mw) 450.5
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C23H30O7S
IUPAC Name
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(methylsulfanylmethoxy)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
Canonical SMILES
C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]1C(=O)[C@H](C[C@H]2C(=O)OC)OCSC)C)C4=COC=C4
InChI
InChI=1S/C23H30O7S/c1-22-7-5-14-21(26)30-17(13-6-8-28-11-13)10-23(14,2)19(22)18(24)16(29-12-31-4)9-15(22)20(25)27-3/h6,8,11,14-17,19H,5,7,9-10,12H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
InChIKey
IEZYEEBKOXBUJC-AGQYDFLVSA-N
Cross-matching ID
PubChem CID
44456307
TTD ID
D0H3VZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor kappa (OPRK1) TTQW87Y OPRK_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
Opioid receptor kappa (OPRK1) DTT OPRK1 9.17E-01 0.04 0.1
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Standard protecting groups create potent and selective kappa opioids: salvinorin B alkoxymethyl ethers. Bioorg Med Chem. 2008 Feb 1;16(3):1279-86.