Details of the Drug

General Information of Drug (ID: DM0JHYF)

Drug Name
Grandisine D
Synonyms grandisine D; (+)-Grandisine D
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) 259.339
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H21NO2
IUPAC Name
(5S,6R)-6-[(8aS)-1,2,3,5,6,8a-hexahydroindolizine-8-carbonyl]-5-methylcyclohex-2-en-1-one
Canonical SMILES
C[C@H]1CC=CC(=O)[C@@H]1C(=O)C2=CCCN3[C@H]2CCC3
InChI
InChI=1S/C16H21NO2/c1-11-5-2-8-14(18)15(11)16(19)12-6-3-9-17-10-4-7-13(12)17/h2,6,8,11,13,15H,3-5,7,9-10H2,1H3/t11-,13-,15+/m0/s1
InChIKey
FKYCJVGMJYUVIJ-CORIIIEPSA-N
Cross-matching ID
PubChem CID
16040172
TTD ID
D0U5QL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor delta (OPRD1) TT27RFC OPRD_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 delta (OPRD1) DTT OPRD1 5.52E-01 0.03 0.23
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Grandisines C-G, indolizidine alkaloids from the Australian rainforest tree Elaeocarpus grandis. J Nat Prod. 2006 Sep;69(9):1295-9.