Details of the Drug

General Information of Drug (ID: DMSQ10I)

Drug Name
PHASEOLLIDIN
Synonyms
Phaseollidin; 37831-70-2; (-)-Phaseollidin; Phaseolidin; CHEMBL508534; CHEBI:17556; AC1L3OI5; AC1Q70TS; SCHEMBL1545850; DTXSID50191270; MolPort-023-298-969; ZINC895662; LMPK12070011; BDBM50311583; AKOS032948450; 6h-benzofuro(3,2-c)(1)benzopyran-3,9-diol, 6a,11a-dihydro-10-(3-methyl-2-butenyl)-,(6ar-cis)-; 4CN-1496; W2071; C05230; 6H-Benzofuro(3,2-c)(1)benzopyran-3,9-diol, 6a,11a-dihydro-10-(3-methyl-2-butenyl)-, (6aR,11aR)-; 6H-Benzofuro[3,2-c][1]benzopyran-3,9-diol,6a,11a-dihydro-10-(3-methyl-2-buten-1-yl)-, (6aR,11aR)-
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) 324.4
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H20O4
IUPAC Name
(6aR,11aR)-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
Canonical SMILES
CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O)C
InChI
InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1
InChIKey
OFWYIUYVHYPQNX-JXFKEZNVSA-N
Cross-matching ID
PubChem CID
119268
ChEBI ID
CHEBI:17556
CAS Number
37831-70-2
TTD ID
D0A9CZ

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.