Details of the Drug

General Information of Drug (ID: DML2B04)

Drug Name
DIOXINODEHYDROECKOL
Synonyms
DIOXINODEHYDROECKOL; Eckstolonol; UNII-N5P71K0GE3; CHEMBL559870; N5P71K0GE3; CHEBI:65820; 5,8,13,14-tetraoxa-pentaphene-1,3,6,9,11-pentol; [1,4]benzodioxino[2,3-a]oxanthrene-1,3,6,9,11-pentol; SCHEMBL14848420; BDBM50319629; 5,8,13,14-Tetraoxa-pentaphene-1,3,6,9,11-pentaol; Benzo(1,2-b:3,4-b')bis(1,4)benzodioxin-1,3,6,9,11-pentol
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) 370.3
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C18H10O9
IUPAC Name
[1,4]benzodioxino[2,3-a]oxanthrene-1,3,6,9,11-pentol
Canonical SMILES
C1=C(C=C2C(=C1O)OC3=C(O2)C4=C(C(=C3)O)OC5=CC(=CC(=C5O4)O)O)O
InChI
InChI=1S/C18H10O9/c19-6-1-8(21)14-11(3-6)26-17-13(24-14)5-10(23)16-18(17)27-15-9(22)2-7(20)4-12(15)25-16/h1-5,19-23H
InChIKey
LBHQACSAGWCMAB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10429214
ChEBI ID
CHEBI:65820
CAS Number
639514-05-9
TTD ID
D0WA9S

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Beta-secretase (BACE) TT8JRS7 NOUNIPROTAC 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
Beta-secretase (BACE) DTT NO-GeName 6.98E-04 1.03 2.84
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Molecular docking studies of phlorotannins from Eisenia bicyclis with BACE1 inhibitory activity. Bioorg Med Chem Lett. 2010 Jun 1;20(11):3211-5.