Details of the Drug

General Information of Drug (ID: DMSZ1RB)

Drug Name

phytanic acid

Synonyms

PHYTANIC ACID; 3,7,11,15-Tetramethylhexadecanoic acid; Phytanate; 14721-66-5; Phytanoic acid; RLCKHJSFHOZMDR-UHFFFAOYSA-N; 3,7,11,15-Tetramethyl-hexadecansaeure; 3,7,11,15-tetramethyl-hexadecanoic acid; Hexadecanoic acid, 3,7,11,15-tetramethyl-; Phytanoate; NSC 108698; Methylated phytanic acid; AC1L1BZT; SCHEMBL7888; GTPL2813; CHEBI:16285; CTK6A7614; MolPort-003-959-253; HMS3649L09; BDBM119875; NSC108698; MFCD00133772; 1986AH; 3,11,15-Tetramethylhexadecanoic acid; 3,7,11,15-tetramethylhexadecoanoate; AKOS028114496; NSC-108698

Indication

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

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

312.5

Logarithm of the Partition Coefficient (xlogp)

8.3

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C20H40O2
IUPAC Name: 3,7,11,15-tetramethylhexadecanoic acid
Canonical SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)O
InChI: InChI=1S/C20H40O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h16-19H,6-15H2,1-5H3,(H,21,22)
InChIKey: RLCKHJSFHOZMDR-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 26840
ChEBI ID: CHEBI:16285
CAS Number: 14721-66-5
TTD ID: D05JXE
INTEDE ID: DR2399

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Retinoic acid receptor RXR-alpha (RXRA)	TT6PEUO	RXRA_HUMAN	Agonist	[2]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 121A1 (cyp121)_{Main DME}	DE87ZNW	CP121_MYCTU	Substrate	[3]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Peroxisome proliferator-activated receptor alpha (PPARA)	OTK095PP	PPARA_HUMAN	Protein Interaction/Cellular Processes	[4]
Peroxisome proliferator-activated receptor gamma (PPARG)	OTHMARHO	PPARG_HUMAN	Protein Interaction/Cellular Processes	[4]
Retinoic acid receptor RXR-beta (RXRB)	OTNPDXG2	RXRB_HUMAN	Protein Interaction/Cellular Processes	[5]

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Molecular Interaction Atlas (MIA)

MIA Detail

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: 2813).
2	Phytanic acid is a retinoid X receptor ligand. Eur J Biochem. 1996 Feb 15;236(1):328-33.
3	Function, essentiality, and expression of cytochrome P450 enzymes and their cognate redox partners in Mycobacterium tuberculosis: are they drug targets? Appl Microbiol Biotechnol. 2019 May;103(9):3597-3614.
4	Phthalates efficiently bind to human peroxisome proliferator activated receptor and retinoid X receptor , , subtypes: an in silico approach. J Appl Toxicol. 2014 Jul;34(7):754-65. doi: 10.1002/jat.2902. Epub 2013 Jul 11.
5	Photoaffinity labeling of human retinoid X receptor beta (RXRbeta) with 9-cis-retinoic acid: identification of phytanic acid, docosahexaenoic acid, and lithocholic acid as ligands for RXRbeta. Biochemistry. 2002 Apr 16;41(15):4883-90. doi: 10.1021/bi0121151.