Details of the Drug

General Information of Drug (ID: DMV2X1B)

Drug Name
Farnesol
Synonyms
farnesol; 4602-84-0; Farnesyl alcohol; 3,7,11-trimethyldodeca-2,6,10-trien-1-ol; Spectrum_001282; 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, (2Z,6Z)-; ACMC-20aplp; ACMC-209ukw; SpecPlus_000549; AC1L1FOK; Spectrum3_001070; Spectrum2_001397; Spectrum4_001221; KBioSS_001762; KBioGR_001682; 2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-, (2E,6Z)-; DivK1c_006645; SPBio_001414; GTPL3215; DTXSID3032389; KBio2_006898; KBio1_001589; KBio3_001880; KBio2_004330; CTK1B4647; CTK1D5922; KBio2_001762; CTK0H6624; CTK0E6577; MolPort-006-116-336
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) 222.37
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C15H26O
IUPAC Name
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-ol
Canonical SMILES
CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C
InChI
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
InChIKey
CRDAMVZIKSXKFV-YFVJMOTDSA-N
Cross-matching ID
PubChem CID
445070
ChEBI ID
CHEBI:16619
CAS Number
4602-84-0
DrugBank ID
DB02509
TTD ID
D0M0CF

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
3-hydroxy-3-methylglutaryl-coenzyme A reductase (HMGCR) OTRT3F3U HMDH_HUMAN Gene/Protein Processing [3]
3-ketoacyl-CoA thiolase, mitochondrial (ACAA2) OTGLVWOP THIM_HUMAN Gene/Protein Processing [4]
Acetyl-CoA acetyltransferase, cytosolic (ACAT2) OTZ092ZJ THIC_HUMAN Gene/Protein Processing [4]
Acetyl-CoA acetyltransferase, mitochondrial (ACAT1) OTJC60Q7 THIL_HUMAN Gene/Protein Processing [4]
Acetyl-coenzyme A thioesterase (ACOT12) OTN4RQK8 ACO12_HUMAN Gene/Protein Processing [4]
Aldo-keto reductase family 1 member B10 (AKR1B10) OTOA4HTH AK1BA_HUMAN Biotransformations [5]
Aldo-keto reductase family 1 member C1 (AKR1C1) OTQKR4CM AK1C1_HUMAN Gene/Protein Processing [6]
Aldo-keto reductase family 1 member C3 (AKR1C3) OTU2SXBA AK1C3_HUMAN Biotransformations [5]
All trans-polyprenyl-diphosphate synthase PDSS1 (PDSS1) OTXGVHAB DPS1_HUMAN Gene/Protein Processing [4]
Apolipoprotein A-V (APOA5) OTEVKLVA APOA5_HUMAN Gene/Protein Processing [4]
Molecular Interaction Atlas (MIA) 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
Monoamine oxidase type B (MAO-B) DTT MAOB 2.65E-02 1.12E-02 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression 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: 3215).
2 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
3 Regulation of isoprenoid/cholesterol biosynthesis in cells from mevalonate kinase-deficient patients. J Biol Chem. 2003 Feb 21;278(8):5736-43.
4 Farnesol induces fatty acid oxidation and decreases triglyceride accumulation in steatotic HepaRG cells. Toxicol Appl Pharmacol. 2019 Feb 15;365:61-70.
5 Roles of rat and human aldo-keto reductases in metabolism of farnesol and geranylgeraniol. Chem Biol Interact. 2011 May 30;191(1-3):261-8. doi: 10.1016/j.cbi.2010.12.017. Epub 2010 Dec 25.
6 The THP-1 cell toolbox: a new concept integrating the key events of skin sensitization. Arch Toxicol. 2019 Apr;93(4):941-951.