Details of the Drug

General Information of Drug (ID: DM9C8KQ)

Drug Name
Lauric Acid
Synonyms
lauric acid; DODECANOIC ACID; 143-07-7; n-Dodecanoic acid; Dodecylic acid; Vulvic acid; Laurostearic acid; Dodecoic acid; Duodecylic acid; 1-Undecanecarboxylic acid; Aliphat No. 4; Neo-fat 12; C12 fatty acid; Ninol AA62 Extra; Wecoline 1295; Neo-fat 12-43; Hydrofol acid 1295; Hydrofol acid 1255; Duodecyclic acid; Hystrene 9512; Dodecylcarboxylate; Lauric acid (natural); Univol U-314; Lauric acid, pure; Coconut oil fatty acids; ABL; Undecane-1-carboxylic acid; Laurinsaeure; NSC-5026; CCRIS 669; C-1297; UNII-1160N9NU9U; n-Dodecanoate
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) 200.32
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C12H24O2
IUPAC Name
dodecanoic acid
Canonical SMILES
CCCCCCCCCCCC(=O)O
InChI
InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)
InChIKey
POULHZVOKOAJMA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3893
ChEBI ID
CHEBI:30805
CAS Number
143-07-7
DrugBank ID
DB03017
TTD ID
D0N0UC
INTEDE ID
DR2290

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Oxoacyl-[acyl-carrier-protein] synthase II (Bact fabF) TTRFV0W FABF_ECOLI Inhibitor [2]
Group IIA phospholipase A2 (GIIA sPLA2) TTO8QRU PA2GA_HUMAN Inhibitor [2]
Hepatocyte nuclear factor 4-alpha (HNF4A) TT2F3CD HNF4A_HUMAN Inhibitor [2]
Lactotransferrin (LTF) TTSZDQU TRFL_HUMAN Inhibitor [2]
Lymphocyte antigen 96 (LY96) TT8S9AV LY96_HUMAN Inhibitor [2]
Mycobacterium 3-oxoacyl-[acyl-carrier-protein] synthase 1 (MycB kasA) TTPH97Y FAB1_MYCTU Inhibitor [2]
Toll-like receptor 4 (TLR4) TTISGCA TLR4_HUMAN Inhibitor [2]
Virus Genome polyprotein (Viru POL) TTVBE0F POLG_HRV1A Inhibitor [2]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 107L2 (cyp107)
Main DME 		DECT13Q PIKC_STRVZ Substrate [3], [4]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome P450 2C9 (CYP2C9) OTGLBN29 CP2C9_HUMAN Biotransformations [5]
Cytochrome P450 2E1 (CYP2E1) OTHQ17JG CP2E1_HUMAN Regulation of Drug Effects [6]
Cytochrome P450 4A11 (CYP4A11) OTPU5J0S CP4AB_HUMAN Regulation of Drug Effects [7]
Cytochrome P450 4Z1 (CYP4Z1) OTKRGJBG CP4Z1_HUMAN Regulation of Drug Effects [8]
Peroxisome proliferator-activated receptor alpha (PPARA) OTK095PP PPARA_HUMAN Protein Interaction/Cellular Processes [9]
Peroxisome proliferator-activated receptor gamma coactivator 1-alpha (PPARGC1A) OTHCDQ22 PRGC1_HUMAN Gene/Protein Processing [10]
Transcription factor p65 (RELA) OTUJP9CN TF65_HUMAN Gene/Protein Processing [11]
UDP-glucuronosyltransferase 1A3 OTUEOER3 UD13_HUMAN Biotransformations [12]
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
Group IIA phospholipase A2 (GIIA sPLA2) DTT PLA2G2A 6.13E-08 -0.54 -0.33
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: 5534).
2 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3 The metagenome of Caracolus marginella gut microbiome using culture independent approaches and shotgun sequencing. Data Brief. 2017 Nov 22;16:501-505.
4 Structural insights into the binding of lauric acid to CYP107L2 from Streptomyces avermitilis. Biochem Biophys Res Commun. 2017 Jan 22;482(4):902-908.
5 Identification and functional characterization of a new CYP2C9 variant (CYP2C9*5) expressed among African Americans. Mol Pharmacol. 2001 Aug;60(2):382-7. doi: 10.1124/mol.60.2.382.
6 Essential requirements for substrate binding affinity and selectivity toward human CYP2 family enzymes. Arch Biochem Biophys. 2003 Jan 1;409(1):32-44.
7 CYP4A11 is repressed by retinoic acid in human liver cells. FEBS Lett. 2006 Jun 12;580(14):3361-7.
8 Increased expression of CYP4Z1 promotes tumor angiogenesis and growth in human breast cancer. Toxicol Appl Pharmacol. 2012 Oct 1;264(1):73-83. doi: 10.1016/j.taap.2012.07.019. Epub 2012 Jul 25.
9 Evidence for direct binding of fatty acids and eicosanoids to human peroxisome proliferators-activated receptor alpha. Biochem Biophys Res Commun. 1999 Jul 14;260(3):609-13. doi: 10.1006/bbrc.1999.0951.
10 A cardiac-specific robotized cellular assay identified families of human ligands as inducers of PGC-1 expression and mitochondrial biogenesis. PLoS One. 2012;7(10):e46753. doi: 10.1371/journal.pone.0046753. Epub 2012 Oct 3.
11 Inhibition of Nod2 signaling and target gene expression by curcumin. Mol Pharmacol. 2008 Jul;74(1):274-81. doi: 10.1124/mol.108.046169. Epub 2008 Apr 15.
12 In vitro studies in microsomes from rat and human liver, kidney, and intestine suggest that perfluorooctanoic acid is not a substrate for microsomal UDP-glucuronosyltransferases. Drug Chem Toxicol. 2005;28(3):281-7. doi: 10.1081/dct-200064468.