Details of the Drug

General Information of Drug (ID: DM1KO7U)

Drug Name

5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol

Synonyms

Dihydroresveratrol; 58436-28-5; 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol; 3,4',5-Trihydroxybibenzyl; CHEMBL111234; CHEBI:4582; 5-(4-hydroxyphenethyl)benzene-1,3-diol; Dihydroresveratol; 3ftu; Dihydro-Resveratrol; RE2; a, b-Dihydroresveratrol; AC1L4HRG; C10255; 5-[2-(4-hydroxyphenyl)ethyl]-1,3-Benzenediol; 3,5,4'-trihydroxybibenzyl; 3,4'',5-trihydroxybibenzyl; 1,3-Benzenediol, 5-(2-(4-hydroxyphenyl)ethyl)-; SCHEMBL716856; AC1Q79W7; CTK5A8302; MolPort-035-706-156; ZINC899123; LMPK13090035; BDBM50085531; NSC723534; AKOS030555676

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)

230.26

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H14O3
IUPAC Name: 5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol
Canonical SMILES: C1=CC(=CC=C1CCC2=CC(=CC(=C2)O)O)O
InChI: InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2
InChIKey: HITJFUSPLYBJPE-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 185914
ChEBI ID: CHEBI:4582
CAS Number: 58436-28-5
DrugBank ID: DB08466
TTD ID: D00TWK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leukotriene A-4 hydrolase (LTA4H)	TTXZEAJ	LKHA4_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Aryl hydrocarbon receptor (AHR)	OTFE4EYE	AHR_HUMAN	Gene/Protein Processing	[2]
Fatty acid-binding protein, adipocyte (FABP4)	OT3DKFOU	FABP4_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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
Leukotriene A-4 hydrolase (LTA4H)	DTT	LTA4H	1.31E-48	-1.22	-2.21

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
2	Hydroxystilbenes and methoxystilbenes activate human aryl hydrocarbon receptor and induce CYP1A genes in human hepatoma cells and human hepatocytes. Food Chem Toxicol. 2017 May;103:122-132.
3	Effects of long-term consumption of low doses of resveratrol on diet-induced mild hypercholesterolemia in pigs: a transcriptomic approach to disease prevention. J Nutr Biochem. 2012 Jul;23(7):829-37. doi: 10.1016/j.jnutbio.2011.04.007. Epub 2011 Aug 17.