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

General Information of Drug (ID: DR5956)
Drug Name
Arteether
Synonyms Beta arteether; Artecef (TN); Artemotil (TN)
Indication Malaria [ICD11: 1F40-1F45] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 312.4 Topological Polar Surface Area 46.2
Heavy Atom Count 22 Rotatable Bond Count 2
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
3000469
ChEBI ID
CHEBI:135335
CAS Number
75887-54-6
TTD Drug ID
D0Y5ZA
Formula
C17H28O5
Canonical SMILES
CCO[C@@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3[C@]24[C@H](O1)O[C@@](CC3)(OO4)C)C)C
InChI
InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1
InChIKey
NLYNIRQVMRLPIQ-XQLAAWPRSA-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
14-Hydroxyarteether DM015909
15227444
Oxidation - Hydroxylation 1 [3]
2alpha-Hydroxyarteether DM015908
15227443
Oxidation - Hydroxylation 1 [3]
3alpha-Hydroxydeoxyarteether DM017446 N. A. Unclear - Unclear 1 [3]
9alpha-Hydroxyarteether DM015907
15227442
Oxidation - Hydroxylation 1 [3]
9beta-Hydroxyarteether DM015906
15227441
Oxidation - Hydroxylation 1 [3]
Dihydroqinghaosu (DQHS) DM015381
3000518
Oxidation - Deethylation 1 [2] , [3]
Deoxydihydro-artemisinin DM001757
496630
Unclear - Unclear 2 [3]
Arteether Metabolite M1 DM017445 N. A. Oxidation - Hydroxylation 3 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR008681 Arteether Dihydroqinghaosu (DQHS) Oxidation - Deethylation CYP2B6 ... [2], [3]
MR008684 Arteether 3alpha-Hydroxydeoxyarteether Unclear - Unclear Unclear [3]
MR008685 Arteether 9beta-Hydroxyarteether Oxidation - Hydroxylation Unclear [3]
MR008686 Arteether 9alpha-Hydroxyarteether Oxidation - Hydroxylation Unclear [3]
MR008687 Arteether 2alpha-Hydroxyarteether Oxidation - Hydroxylation Unclear [3]
MR008688 Arteether 14-Hydroxyarteether Oxidation - Hydroxylation Unclear [3]
MR008682 Dihydroqinghaosu (DQHS) Deoxydihydro-artemisinin Unclear - Unclear Unclear [3]
MR008683 Deoxydihydro-artemisinin Arteether Metabolite M1 Oxidation - Hydroxylation Unclear [3]
⏷ Show the Full List of 8 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2B6 (CYP2B6) DME0020 Homo sapiens
CP2B6_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[2]
References
1 The role of natural product chemistry in drug discovery. J Nat Prod. 2004 Dec;67(12):2141-53.
2 Metabolism of beta-arteether to dihydroqinghaosu by human liver microsomes and recombinant cytochrome P450
3 Synthesis, characterization, and antimalarial activity of the glucuronides of the hydroxylated metabolites of arteether

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