Details of the Drug

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]
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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

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]

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Molecular Interaction Atlas (MIA)

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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
Arachidonate 5-lipoxygenase (5-LOX)	DTT	ALOX5	4.15E-01	-0.06	-0.15

Molecular Expression Atlas (MEA)

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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.