Details of the Drug

General Information of Drug (ID: DM53ZGY)

• Drug Name: citral
• Synonyms: geranial; geranialdehyde; citral a; trans-citral

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); 152.23
  Logarithm of the Partition Coefficient (xlogp); 3
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C10H16O
  IUPAC Name: (2E)-3,7-dimethylocta-2,6-dienal
  Canonical SMILES: CC(=CCC/C(=C/C=O)/C)C
  InChI: InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
  InChIKey: WTEVQBCEXWBHNA-JXMROGBWSA-N
• Cross-matching ID:
  PubChem CID: 638011
  ChEBI ID: CHEMBL16980
  CAS Number: 5392-40-5
  TTD ID: D00VWN
• Drug Pharmacogenomic Perturbation (DPP)NEW: Click to Jump to the Detailed DPP Information of This Drug
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Transient receptor potential cation channel V2 (TRPV2)	TTBECWA	TRPV2_HUMAN	Blocker (channel blocker)	[2]
Transient receptor potential cation channel V3 (TRPV3)	TT946IA	TRPV3_HUMAN	Activator	[2]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Aldo-keto reductase family 1 member C2 (AKR1C2)	OTQ2XMO3	AK1C2_HUMAN	Gene/Protein Processing	[3]
DnaJ homolog subfamily B member 4 (DNAJB4)	OTUD01BK	DNJB4_HUMAN	Gene/Protein Processing	[4]
Interleukin-8 (CXCL8)	OTS7T5VH	IL8_HUMAN	Gene/Protein Processing	[5]
Transcription factor MafF (MAFF)	OT9B7MX0	MAFF_HUMAN	Gene/Protein Processing	[3]
Vascular endothelial growth factor A, long form	OTIM9MZ3	VEGFA_HUMAN	Gene/Protein Processing	[6]

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
Transient receptor potential cation channel V3 (TRPV3)	DTT	TRPV3	7.58E-01	5.28E-03	0.05

References

• [1] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6327).
• [2] Citral sensing by Transient [corrected] receptor potential channels in dorsal root ganglion neurons. PLoS One. 2008 May 7;3(5):e2082.
• [3] A new in vitro method for identifying chemical sensitizers combining peptide binding with ARE/EpRE-mediated gene expression in human skin cells. Cutan Ocul Toxicol. 2010 Sep;29(3):171-92.
• [4] An in vitro skin sensitization assay termed EpiSensA for broad sets of chemicals including lipophilic chemicals and pre/pro-haptens. Toxicol In Vitro. 2017 Apr;40:11-25. doi: 10.1016/j.tiv.2016.12.005. Epub 2016 Dec 10.
• [5] An in vitro test to screen skin sensitizers using a stable THP-1-derived IL-8 reporter cell line, THP-G8. Toxicol Sci. 2011 Dec;124(2):359-69. doi: 10.1093/toxsci/kfr237. Epub 2011 Sep 13.
• [6] Chemical allergens stimulate human epidermal keratinocytes to produce lymphangiogenic vascular endothelial growth factor. Toxicol Appl Pharmacol. 2015 Mar 1;283(2):147-55. doi: 10.1016/j.taap.2015.01.008. Epub 2015 Jan 21.