General Information of Drug (ID: DMTS8D5)

Drug Name
CYLINDOL A
Synonyms cylindol A; CHEBI:65709; dimethyl 3,3'-oxybis(4-hydroxybenzoate); methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenoxy)benzoate
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) 318.28
Logarithm of the Partition Coefficient (xlogp) 2.4
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C16H14O7
IUPAC Name
methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonylphenoxy)benzoate
Canonical SMILES
COC(=O)C1=CC(=C(C=C1)O)OC2=C(C=CC(=C2)C(=O)OC)O
InChI
InChI=1S/C16H14O7/c1-21-15(19)9-3-5-11(17)13(7-9)23-14-8-10(16(20)22-2)4-6-12(14)18/h3-8,17-18H,1-2H3
InChIKey
OEYSNLOOZVNLRA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10425993
ChEBI ID
CHEBI:65709
TTD ID
D0K3AO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arachidonate 5-lipoxygenase (5-LOX) TT2J34L LOX5_HUMAN 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
Arachidonate 5-lipoxygenase (5-LOX) DTT ALOX5 4.15E-01 -0.06 -0.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Cylindol A, a novel biphenyl ether with 5-lipoxygenase inhibitory activity, and a related compound from Imperata Cylindrica. J Nat Prod. 1994 Sep;57(9):1290-3.