Details of the Drug

General Information of Drug (ID: DMUVR5T)

Drug Name
DEMETHYLMEDICARPIN
Synonyms
3,9-Dihydroxypterocarpan; demethylmedicarpin; 61135-91-9; (6aR,11aR)-3,9-Dihydroxypterocarpan; CHEMBL1098413; CHEBI:15648; (6aR-cis)-6a,11a-Dihydro-6H-benzofuro(3,2-c)(1)benzopyran-3,9-diol; (6aR,11aR)-6a,11a-dihydro-6H-benzo[4,5]furo[3,2-c]chromene-3,9-diol; C04271; AC1Q70TU; AC1L4S7L; (-)-3,9-dihydroxypterocarpan; DTXSID80210024; ZINC902004; BDBM50317431; AKOS032948673; 6h-benzofuro(3,2-c)(1)benzopyran-3,9-diol, 6a,11a-dihydro-,(6ar-cis)-; W2072; (6aR,11aR)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
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) 256.25
Logarithm of the Partition Coefficient (xlogp) 2.3
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H12O4
IUPAC Name
(6aR,11aR)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
Canonical SMILES
C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O
InChI
InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1
InChIKey
ODMIEGVTNZNSLD-WFASDCNBSA-N
Cross-matching ID
PubChem CID
162933
ChEBI ID
CHEBI:15648
CAS Number
61135-91-9
TTD ID
D0G5PT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Influenza Neuraminidase (Influ NA) TT50QJ3 NRAM_I33A0 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Prenylated pterocarpans as bacterial neuraminidase inhibitors. Bioorg Med Chem. 2010 May 1;18(9):3335-44.