Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2057)
Drug Name
Inositol-trisphosphate
Synonyms
D-myo-Inositol 1,4,5-triphosphate; D-myo-Inositol 1,4,5-trisphosphate; Inositol trisphosphate; 1D-myo-inositol 1,4,5-trisphosphate; Ins(1,4,5)P3; Triphosphoinositol; d-myo-inositol-1,4,5-triphosphate; inositol 1,4,5-trisphosphate; 1,4,5-Insp3; 1D-myo-inositol 1,4,5-tris(dihydrogen phosphate); 1btn; 1h0a; 1mai; 1n4k; 85166-31-0; CHEBI:16595; CHEMBL279107; D-myo-Inositol, 1,4,5-tris(dihydrogen phosphate); I3P; IP3; InsP3; {[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-bis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 420.1 Topological Polar Surface Area 261
Heavy Atom Count 24 Rotatable Bond Count 6
Hydrogen Bond Donor Count 9 Hydrogen Bond Acceptor Count 15
Cross-matching ID
PubChem CID
439456
ChEBI ID
CHEBI:16595
CAS Number
85166-31-0
TTD Drug ID
D0MR1K
Formula
C6H15O15P3
Canonical SMILES
C1(C(C(C(C(C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O
InChI
1S/C6H15O15P3.6K/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12;;;;;;/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18);;;;;;/q;6*+1/p-6
InChIKey
MMWCIQZXVOZEGG-XJTPDSDZSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Ins(1,3,4,5)P4 DM006908
107758
Oxidation - Dephosphorylation 1 [4]
Ins(l,4)P2 DM006906 N. A. Unclear 1 [2] , [3]
Inositol DM003837
892
Unclear 2 [3]
Ins(4)P DM006907 N. A. Unclear 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007515 Inositol-trisphosphate Ins(l,4)P2 Unclear IP5P [2], [3]
MR007518 Inositol-trisphosphate Ins(1,3,4,5)P4 Oxidation - Dephosphorylation IPMK [4]
MR007516 Ins(l,4)P2 Ins(4)P Unclear Unclear [3]
MR007517 Ins(l,4)P2 Inositol Unclear Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
inositol polyphosphate 5-phosphatases (IP5P) DMEN369 Bacteroides fragilis Not Available Not Available [2] , [3]
Inositol polyphosphate multikinase (IPMK) DME0505 Homo sapiens
IPMK_HUMAN
2.7.1.151
[4]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Inositol polyphosphate multikinase (IPMK) DME0505 Km = 0.00028 microM
IPMK_HUMAN
[4]
References
1 Synthesis of adenophostin A analogues conjugating an aromatic group at the 5'-position as potent IP3 receptor ligands. J Med Chem. 2006 Sep 21;49(19):5750-8.
2 Ins(1,4,5)P3 metabolism and the family of IP3-3Kinases
3 The metabolism of D-myo-inositol 1,4,5-trisphosphate and D-myo-inositol 1,3,4,5-tetrakisphosphate by porcine skeletal muscle
4 The human homologue of yeast ArgRIII protein is an inositol phosphate multikinase with predominantly nuclear localization. Biochem J. 2002 Sep 1;366(Pt 2):549-56.

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