Details of the Drug

General Information of Drug (ID: DM37NYK)

Drug Name
Citrate
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 192.123
Logarithm of the Partition Coefficient (xlogp) -1.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C6H8O7
IUPAC Name
2-hydroxypropane-1,2,3-tricarboxylic acid
Canonical SMILES
C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
KRKNYBCHXYNGOX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
311
ChEBI ID
CHEBI:30769
CAS Number
77-92-9
DrugBank ID
DB04272
VARIDT ID
DR01247

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Sodium-coupled citrate transporter (SLC13A5) DTFPWJ9 S13A5_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Angiopoietin-related protein 3 (ANGPTL3) OTCD5Z9W ANGL3_HUMAN Gene/Protein Processing [2]
Biotin--protein ligase (HLCS) OTPDUX30 BPL1_HUMAN Gene/Protein Processing [3]
Catalase (CAT) OTHEBX9R CATA_HUMAN Gene/Protein Processing [4]
Kallikrein-5 (KLK5) OT2TQXS7 KLK5_HUMAN Gene/Protein Processing [5]
Mucin-5AC (MUC5AC) OTJV8O04 MUC5A_HUMAN Protein Interaction/Cellular Processes [6]
Na(+)/citrate cotransporter (SLC13A5) OTPH1TA7 S13A5_HUMAN Regulation of Drug Effects [7]
Solute carrier family 13 member 2 (SLC13A2) OTM49E8O S13A2_HUMAN Regulation of Drug Effects [8]
Transient receptor potential cation channel subfamily V member 1 (TRPV1) OTHHDR03 TRPV1_HUMAN Gene/Protein Processing [6]
Vascular endothelial growth factor A, long form OTIM9MZ3 VEGFA_HUMAN Drug Response [9]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 SLC13 family of Na+ coupled di- and tri-carboxylate/sulfate transporters. Mol Aspects Med. 2013 Apr-Jun;34(2-3):299-312.
2 Advantageous use of HepaRG cells for the screening and mechanistic study of drug-induced steatosis. Toxicol Appl Pharmacol. 2016 Jul 1;302:1-9. doi: 10.1016/j.taap.2016.04.007. Epub 2016 Apr 16.
3 Resveratrol compounds inhibit human holocarboxylase synthetase and cause a lean phenotype in Drosophila melanogaster. J Nutr Biochem. 2015 Nov;26(11):1379-84. doi: 10.1016/j.jnutbio.2015.07.004. Epub 2015 Jul 26.
4 In vitro effects of quercetin on oxidative stress mediated in human erythrocytes by benzoic acid and citric acid. Folia Biol (Krakow). 2014;62(1):59-66.
5 Human tissue kallikrein 5 is a member of a proteolytic cascade pathway involved in seminal clot liquefaction and potentially in prostate cancer progression. J Biol Chem. 2006 May 5;281(18):12743-50. doi: 10.1074/jbc.M600326200. Epub 2006 Mar 3.
6 Transient receptor potential vanilloid 1 receptors mediate acid-induced mucin secretion via Ca2+ influx in human airway epithelial cells. J Biochem Mol Toxicol. 2012 May;26(5):179-86. doi: 10.1002/jbt.20413. Epub 2012 May 7.
7 Analysis of naturally occurring mutations in the human uptake transporter NaCT important for bone and brain development and energy metabolism. Sci Rep. 2018 Jul 27;8(1):11330. doi: 10.1038/s41598-018-29547-8.
8 Human sodium-coupled citrate transporter, the orthologue of Drosophila Indy, as a novel target for lithium action. Biochem J. 2003 Aug 15;374(Pt 1):21-6.
9 The effect of VEGF-immobilized nickel-free high-nitrogen stainless steel on viability and proliferation of vascular endothelial cells. Colloids Surf B Biointerfaces. 2012 Apr 1;92:1-8. doi: 10.1016/j.colsurfb.2011.10.061. Epub 2011 Nov 26.