Details of the Drug

General Information of Drug (ID: DMIVY0Q)

Drug Name
Eckol
Synonyms
Eckol; 88798-74-7; 4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol; 1-(3,5-Dihydroxyphenoxy)-2,4,7,9-tetrahydroxydibenzo-1,4-dioxin; UNII-4A5E8354UB; CHEMBL471187; CHEBI:65819; 4A5E8354UB; 4-(3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol; 4-(3,5-dihydroxyphenoxy)-dibenzo(b,e)(1,4)dioxin-1,3,6,8-tetrol; AC1L3S7Z; SCHEMBL2562621; DTXSID40237333; ZINC6091359; BDBM50259982; Dibenzo[b,e][1,4]dioxin-1,3,6,8-tetrol, 4-(3,5-dihydroxyphenoxy)-; Dibenzo(b,e)(1,4)-dioxin-1,3,6,8-tetrol, 4-(3,5-dihydroxyphenoxy)-
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): 1 Molecular Weight (mw) 372.3
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C18H12O9
IUPAC Name
4-(3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol
Canonical SMILES
C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)O)O
InChI
InChI=1S/C18H12O9/c19-7-1-8(20)3-10(2-7)25-16-12(23)6-13(24)17-18(16)27-15-11(22)4-9(21)5-14(15)26-17/h1-6,19-24H
InChIKey
PCZZRBGISTUIOA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
145937
ChEBI ID
CHEMBL471187
CAS Number
88798-74-7
TTD ID
D08MZY
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Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Beta-secretase (BACE) TT8JRS7 NOUNIPROTAC Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Catenin beta-1 (CTNNB1) OTZ932A3 CTNB1_HUMAN Gene/Protein Processing [2]
Cytochrome b-245 heavy chain (CYBB) OTGSG868 CY24B_HUMAN Gene/Protein Processing [2]
Forkhead box protein O3 (FOXO3) OTHXQG4P FOXO3_HUMAN Post-Translational Modifications [3]
RAF proto-oncogene serine/threonine-protein kinase (RAF1) OT51LSFO RAF1_HUMAN Gene/Protein Processing [2]
RNA-binding protein Musashi homolog 1 (MSI1) OTAN4FSC MSI1H_HUMAN Gene/Protein Processing [2]
Superoxide dismutase , mitochondrial (SOD2) OTIWXGZ9 SODM_HUMAN Gene/Protein Processing [3]
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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
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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.
2 Eckol suppresses maintenance of stemness and malignancies in glioma stem-like cells. Toxicol Appl Pharmacol. 2011 Jul 1;254(1):32-40. doi: 10.1016/j.taap.2011.04.006. Epub 2011 Apr 14.
3 Cytoprotective effect of eckol against oxidative stress-induced mitochondrial dysfunction: involvement of the FoxO3a/AMPK pathway. J Cell Biochem. 2014 Aug;115(8):1403-11. doi: 10.1002/jcb.24790.