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

General Information of Drug (ID: DR1701)
Drug Name
LS-248
Synonyms
Almefrol; Antisterility vitamin; Vitamin E; Covi-ox; Covitol F 1000; Denamone; E-Vimin; Emipherol; Endo E; Eprolin S; Epsilan; Etamican; Etavit; Evitaminum; Ilitia; Profecundin; Rhenogran Ronotec 50; Spavit E; Syntopherol; Tenox GT 1; Tokopharm; VITAMIN E; Vascuals; Verrol; Viprimol; Vita E; Vitamin E alpha; Vitaplex E; Vitayonon; Viteolin; Viterra E; alpha Tocopherol; alpha-Tocopherol acid; alpha-Tokoferol; (R)-2,5,7,8-tetramethyl-2-((4S,8S)-4,8,12-trimethyltridecyl)chroman-6-ol; 77171-98-3; E 307 (tocopherol); E Prolin; Esorb; Evion; Lan-E; Med-E; Vi-E
Indication Prostate cancer [ICD11: 2C82] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 430.7 Topological Polar Surface Area 29.5
Heavy Atom Count 31 Rotatable Bond Count 12
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
6560141
CAS Number
1406-18-4
TTD Drug ID
D02TQO
Formula
C29H50O2
Canonical SMILES
CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C
InChI
1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
InChIKey
GVJHHUAWPYXKBD-IHMCZWCLSA-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
13'-hydroxy-alpha-tocopherol DM003308
53481465
Oxidation - Hydrolyzationn 1 [4]
13'-carboxy-alpha-tocopherol DM003309
53481461
Oxidation - Oxidationn 2 [5]
Alpha-carboxydimethyldecadienylhydroxychromanol DM003310 N. A. Oxidation - Oxidationn 3 [5]
Alpha-carboxydimethyloctenylhydroxychromanol DM003311 N. A. Oxidation - Oxidationn 4 [5]
Alpha-carboxydimethylhexylhydroxychromanol DM003312 N. A. Oxidation - Oxidationn 5 [5]
Alpha-caboxymethylbutylhydroxychromanol DM003313
29920068
Oxidation - Oxidationn 6 [5]
Alpha-carboxyethylhydroxychromanol DM003314 N. A. Oxidation - Oxidationn 7 [5]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR013343 LS-248 13'-hydroxy-alpha-tocopherol Oxidation - Hydrolyzationn CYP3A4 ... [4]
MR013344 13'-hydroxy-alpha-tocopherol 13'-carboxy-alpha-tocopherol Oxidation - Oxidationn Unclear [5]
MR013345 13'-carboxy-alpha-tocopherol Alpha-carboxydimethyldecadienylhydroxychromanol Oxidation - Oxidationn Unclear [5]
MR013346 Alpha-carboxydimethyldecadienylhydroxychromanol Alpha-carboxydimethyloctenylhydroxychromanol Oxidation - Oxidationn Unclear [5]
MR013347 Alpha-carboxydimethyloctenylhydroxychromanol Alpha-carboxydimethylhexylhydroxychromanol Oxidation - Oxidationn Unclear [5]
MR013348 Alpha-carboxydimethylhexylhydroxychromanol Alpha-caboxymethylbutylhydroxychromanol Oxidation - Oxidationn Unclear [5]
MR013349 Alpha-caboxymethylbutylhydroxychromanol Alpha-carboxyethylhydroxychromanol Oxidation - Oxidationn Unclear [5]
⏷ Show the Full List of 7 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[2]
Cytochrome P450 4F2 (CYP4F2) DME0025 Homo sapiens
CP4F2_HUMAN
1.14.13.30
[2] , [3]
References
1 ClinicalTrials.gov (NCT00809458) Biomarker Study of Neoadjuvant Vitamin E in Patients With Locally Treatable Prostate Cancer.
2 Adverse effects of vitamin E by induction of drug metabolism. Genes Nutr. 2007 Dec;2(3):249-56.
3 Complexity of vitamin E metabolism
4 DrugBank : LS-248
5 DrugBank(Pharmacology-Metabolism):LS-248

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