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

Topological Polar Surface Area (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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.
2	Current and future antiviral therapy of severe seasonal and avian influenza. Antiviral Res. 2008 Apr;78(1):91-102.
3	Developing new antiviral agents for influenza treatment: what does the future hold Clin Infect Dis. 2009 Jan 1;48 Suppl 1:S3-13.
4	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
5	Inhibition of neuraminidase inhibitor-resistant influenza virus by DAS181, a novel sialidase fusion protein. PLoS One. 2009 Nov 6;4(11):e7838.
6	US patent application no. 2010,0081,713, Compositions and methods for treating viral infections.
7	CN patent application no. 104447481, Benzoic acid thiourea anti-influenza virus compounds as well as preparation method and use thereof.