Details of the Drug

General Information of Drug (ID: DMZA0VD)

Drug Name

Perillaldehyde

Synonyms

PERILLALDEHYDE; Perillyl aldehyde; Perilla aldehyde; Perillal; 2111-75-3; Perillic aldehyde; P-Mentha-1,8-dien-7-al; Dihydrocuminyl aldehyde; para-Mentha-1,8-dien-7-al; l-Perillaldehyde; Perillylaldehyde; 1-Cyclohexene-1-carboxaldehyde, 4-(1-methylethenyl)-; 4-Isopropenyl-1-cyclohexene-1-carboxaldehyde; 1-Cyclohexene-1-carboxaldehyde, 4-isopropenyl-; 4-Isopropenylcyclohex-1-enecarbaldehyde; FEMA No. 3557; p-Mentha-1,8-dien-7-al (natural); 1,8-p-Menthadien-7-al; NSC 138642; CCRIS 9128; CHEMBL469537; 1-Perillaldehyde

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)

150.22

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C10H14O
IUPAC Name: 4-prop-1-en-2-ylcyclohexene-1-carbaldehyde
Canonical SMILES: CC(=C)C1CCC(=CC1)C=O
InChI: InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7,10H,1,4-6H2,2H3
InChIKey: RUMOYJJNUMEFDD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16441
ChEBI ID: CHEMBL469537
CAS Number: 2111-75-3
TTD ID: D00AVT

Drug-Molecule Activity Atlas (DMA)^NEW

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Drug ADMET Endpoint Profile (DAE)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Long transient receptor potential channel 8 (TRPM8)	TTXDKTO	TRPM8_HUMAN	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Interleukin-8 (CXCL8)	OTS7T5VH	IL8_HUMAN	Gene/Protein Processing	[2]
Ras-related protein Rap-1A (RAP1A)	OT5RH6TI	RAP1A_HUMAN	Gene/Protein Processing	[3]
Rho-related GTP-binding protein RhoB (RHOB)	OTHQFQF7	RHOB_HUMAN	Gene/Protein Processing	[3]
Thioredoxin	OT6XU6VW	THIO_HUMAN	Gene/Protein Processing	[4]
Transcription factor MafF (MAFF)	OT9B7MX0	MAFF_HUMAN	Gene/Protein Processing	[2]

Molecular Interaction Atlas (MIA)

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References

1	Taste-guided identification of high potency TRPA1 agonists from Perilla frutescens. Bioorg Med Chem. 2009 Feb 15;17(4):1636-9.
2	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.
3	Monoterpene regulation of Ras and Ras-related protein expression. J Lipid Res. 2003 Jun;44(6):1209-15. doi: 10.1194/jlr.M300057-JLR200. Epub 2003 Apr 1.
4	Fragrant unsaturated aldehydes elicit activation of the Keap1/Nrf2 system leading to the upregulation of thioredoxin expression and protection against oxidative stress. Antioxid Redox Signal. 2009 May;11(5):949-62. doi: 10.1089/ars.2008.2292.