Details of the Drug

General Information of Drug (ID: DMNVJY0)

Drug Name
2'-epi-guianin
Synonyms CHEMBL570978; 2'-epi-guianin; 2''-epi-guianin
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) 352.4
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H24O4
IUPAC Name
(5R,6R,7R,8S)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-6-methyl-3,5-bis(prop-2-enyl)bicyclo[3.2.1]oct-3-en-2-one
Canonical SMILES
C[C@@H]1[C@H](C2[C@@H]([C@]1(C=C(C2=O)CC=C)CC=C)O)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C22H24O4/c1-4-6-15-11-22(9-5-2)13(3)18(19(20(15)23)21(22)24)14-7-8-16-17(10-14)26-12-25-16/h4-5,7-8,10-11,13,18-19,21,24H,1-2,6,9,12H2,3H3/t13-,18+,19?,21+,22+/m1/s1
InChIKey
IELYWLBCFOCUNW-KUXMWZRESA-N
Cross-matching ID
PubChem CID
45487149
TTD ID
D05KYE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Prostaglandin G/H synthase 1 (COX-1) TT8NGED PGH1_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
Prostaglandin G/H synthase 1 (COX-1) DTT PTGS1 3.97E-03 0.16 0.43
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 COX, LOX and platelet aggregation inhibitory properties of Lauraceae neolignans. Bioorg Med Chem Lett. 2009 Dec 15;19(24):6922-5.