Details of the Drug

General Information of Drug (ID: DM7US1H)

• Drug Name: Eugenol
• Synonyms: eugenol; 97-53-0; 4-Allyl-2-methoxyphenol; 4-Allylguaiacol; Eugenic acid; Allylguaiacol; Caryophyllic acid; p-Allylguaiacol; p-Eugenol; 2-Methoxy-4-prop-2-enylphenol; Engenol; 2-Methoxy-4-allylphenol; Phenol, 2-methoxy-4-(2-propenyl)-; 1,3,4-Eugenol; 4-Allylcatechol-2-methyl ether; Synthetic eugenol; 2-Methoxy-4-(2-propenyl)phenol; 2-Methoxy-1-hydroxy-4-allylbenzene; 4-Allyl-1-hydroxy-2-methoxybenzene; 1-Hydroxy-2-methoxy-4-allylbenzene; 5-Allylguaiacol; 1-Hydroxy-2-methoxy-4-prop-2-enylbenzene

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 164.2
  Topological Polar Surface Area (xlogp); 2
  Rotatable Bond Count (rotbonds); 3
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C10H12O2
  IUPAC Name: 2-methoxy-4-prop-2-enylphenol
  Canonical SMILES: COC1=C(C=CC(=C1)CC=C)O
  InChI: InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
  InChIKey: RRAFCDWBNXTKKO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3314
  ChEBI ID: CHEBI:4917
  CAS Number: 97-53-0
  DrugBank ID: DB09086
  TTD ID: D0O4QB
  INTEDE ID: DR1942

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Androgen receptor messenger RNA (AR mRNA)	TTKPW01	ANDR_HUMAN	Inhibitor	[2]
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_HUMAN	Inhibitor	[3]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
UDP-glucuronosyltransferase 1A1 (UGT1A1)	DEYGVN4	UD11_HUMAN	Substrate	[4]
UDP-glucuronosyltransferase 1A9 (UGT1A9)	DE85D2P	UD19_HUMAN	Substrate	[4]
UDP-glucuronosyltransferase 1A8 (UGT1A8)	DE2GB8N	UD18_HUMAN	Substrate	[4]
UDP-glucuronosyltransferase 1A7 (UGT1A7)	DEZO4N3	UD17_HUMAN	Substrate	[4]

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
Monoamine oxidase type B (MAO-B)	DTT	MAOB	2.65E-02	1.12E-02	0.07
UDP-glucuronosyltransferase 1A1 (UGT1A1)	DME	UGT1A1	1.10E-01	-5.91E-02	-3.60E-01

References

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