Details of the Drug

General Information of Drug (ID: DMFHCV9)

Drug Name
hydroxycitronellal
Synonyms
Hydroxycitronellal; 7-Hydroxy-3,7-dimethyloctanal; 107-75-5; 7-Hydroxycitronellal; Citronellal hydrate; 3,7-Dimethyl-7-hydroxyoctanal; Phixia; Laurine; Cyclosia; Cyclalia; Fixol; Lilyl aldehyde; Muguet synthetic; Musuet synthetic; Musuettine principle; Muguettine principle; Octanal, 7-hydroxy-3,7-dimethyl-; Citronellal, hydroxy-; hydroxy citronellal; Oxydihydrocitronellal; 7-Hydroxy-3,7-dimethyloctan-1-al; NSC 406740; FEMA No. 2583; CHEBI:53459; 1-OCTANAL, 3,7-DIMETHYL-7-HYDROXY-; EINECS 203-518-7; BRN 1721290; AI3-05823
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 172.26
Logarithm of the Partition Coefficient (xlogp) 1.6
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
ADMET Property
Half-life
The concentration or amount of drug in body reduced by one-half in 3.3 hours [2]
Chemical Identifiers
Formula
C10H20O2
IUPAC Name
7-hydroxy-3,7-dimethyloctanal
Canonical SMILES
CC(CCCC(C)(C)O)CC=O
InChI
InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3
InChIKey
WPFVBOQKRVRMJB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
7888
ChEBI ID
CHEBI:53459
CAS Number
107-75-5
DrugBank ID
DB14187
TTD ID
D01PZP

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 Activator [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
C-C chemokine receptor type 7 (CCR7) OTHFUOYE CCR7_HUMAN Gene/Protein Processing [4]
Heme oxygenase 1 (HMOX1) OTC1W6UX HMOX1_HUMAN Gene/Protein Processing [5]
Interleukin-8 (CXCL8) OTS7T5VH IL8_HUMAN Protein Interaction/Cellular Processes [6]
Metallothionein-1A (MT1A) OTKBH52X MT1A_HUMAN Gene/Protein Processing [5]
Metallothionein-2 (MT2A) OTHOACHD MT2_HUMAN Gene/Protein Processing [5]
T-lymphocyte activation antigen CD80 (CD80) OTJBLUQE CD80_HUMAN Gene/Protein Processing [4]
T-lymphocyte activation antigen CD86 (CD86) OTJCSBPC CD86_HUMAN Gene/Protein Processing [7]
Thioredoxin OT6XU6VW THIO_HUMAN Gene/Protein Processing [5]
Toll-like receptor 2 (TLR2) OTGO5P4R TLR2_HUMAN Gene/Protein Processing [4]
Transcription factor MafF (MAFF) OT9B7MX0 MAFF_HUMAN Gene/Protein Processing [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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: 2468).
2 Human metabolism and excretion kinetics of the fragrance 7-hydroxycitronellal after a single oral or dermal dosage. Int J Hyg Environ Health. 2018 Mar;221(2):239-245. doi: 10.1016/j.ijheh.2017.10.015. Epub 2017 Oct 28.
3 Characterization of the mouse cold-menthol receptor TRPM8 and vanilloid receptor type-1 VR1 using a fluorometric imaging plate reader (FLIPR) assay. Br J Pharmacol. 2004 Feb;141(4):737-45.
4 Chemicals with weak skin sensitizing properties can be identified using low-density microarrays on immature dendritic cells. Toxicol Lett. 2007 Nov 1;174(1-3):98-109. doi: 10.1016/j.toxlet.2007.08.015. Epub 2007 Sep 5.
5 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.
6 Phenotypic alterations and cytokine production in THP-1 cells in response to allergens. Toxicol In Vitro. 2007 Apr;21(3):428-37. doi: 10.1016/j.tiv.2006.10.005. Epub 2006 Oct 14.
7 Mechanistic understanding of dendritic cell activation in skin sensitization: additional evidences to support potency classification. Toxicol Lett. 2020 Apr 1;322:50-57. doi: 10.1016/j.toxlet.2020.01.014. Epub 2020 Jan 17.