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

General Information of Drug (ID: DR5156)
Drug Name
Scopolamine
Synonyms
Atroscine; Euscopol; Hyosceine; Hysco; Isoscopil; Kwells; SEE; Scop; Scopamin; Scopolaminhydrobromid; Scopos; Sereen; Tranaxine; Transcop; Triptone; Atroscine Hydrobromide; Hydroscine hydrobromide; Hyocine F hydrobromide; Hyoscine bromide; Hyoscyine hydrobromide; SCOPOLAMINE BROMIDE; Scopolamine Hyoscine; Scopolaminium bromide; Scopolammonium bromide; Tropane alkaloid; MOLI001381; NCI61806; Borrachero (TN); Burundanga (TN); Hyoscine (TN); L-Hyoscine hydrobromide; Scopoderm-TTS; Scopolamine (INN); Transderm scop (TN); Levo-duboisine (TN); Xy-, (-)-tropate (ester); (-)-Scopolamine hydrobromide trihydrate; 1alphaH,5alphaH-Tropan-3alpha-ol, 6beta,7beta-epo; 1alphaH,5alphaH-Tropan-3alpha-ol, 6beta,7beta-epoxy-, (-)-tropate (ester); 3-Oxa-9-azatricyclo(3.3.1.O(sup 2,4))nonan-7-ol, 9-methyl-, tropate (ester); 9-methyl-3-oxa-9-azatricyclo[3.3.1.0~2,4~]non-7-yl tropate
Indication Addictive disorder [ICD11: 6C50-6C5Z] Approved [1]
Nausea [ICD11: ICD11: MD90] Approved [2]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 303.35 Topological Polar Surface Area 62.3
Heavy Atom Count 22 Rotatable Bond Count 5
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 5
Cross-matching ID
PubChem CID
3000322
ChEBI ID
CHEBI:16794
CAS Number
114-49-8
TTD Drug ID
D0B7YT
Formula
C17H21NO4
Canonical SMILES
CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4
InChI
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13-,14+,15-,16+/m1/s1
InChIKey
STECJAGHUSJQJN-USLFZFAMSA-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
3'-Methoxy-(-)-scopolamine DM018887 N. A. Unclear - Unclear 1 [3]
4'-Hydroxy-(-)-scopolamine DM018884 N. A. Unclear - Unclear 1 [3]
4'-hydroxy-3'-methoxy-(-)-scopolamine DM018886 N. A. Unclear - Unclear 1 [3]
6beta-Hydroxy-hyoscyamine DM018889 N. A. Unclear - Unclear 1 [3]
L-(-)-Aposcopolamine DM015407
3083622
Unclear - Unclear 1 [3]
L-(-)-Norscopolamine DM015098
92989
Unclear - Unclear 1 [3]
L-(-)-Scopolamine-9'-glucuronide DM018883 N. A. Unclear - Unclear 1 [3]
L-(-)-Scopolamine-9'-sulfonate DM018888 N. A. Unclear - Unclear 1 [3]
Scopine DM015354
1274465
Unclear - Unclear 1 [3]
Tropic acid DM005963
10726
Unclear - Unclear 1 [3]
4'-Hydroxy-(-)-scopolamine-4'-glucuronide DM018885 N. A. Unclear - Unclear 2 [3]
L-(-)-Aponorscopolamine DM016463
101612220
Unclear - Unclear 2 [3]
L-(-)-Norscopolamine-9'-glucuronide DM018882 N. A. Unclear - Unclear 2 [3]
⏷ Show the Full List of 13  DM(s)
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR013824 Scopolamine L-(-)-Norscopolamine Unclear - Unclear CYP3A [3]
MR013827 Scopolamine L-(-)-Scopolamine-9'-glucuronide Unclear - Unclear Unclear [3]
MR013829 Scopolamine L-(-)-Aposcopolamine Unclear - Unclear Unclear [3]
MR013831 Scopolamine 4'-Hydroxy-(-)-scopolamine Unclear - Unclear Unclear [3]
MR013833 Scopolamine 4'-hydroxy-3'-methoxy-(-)-scopolamine Unclear - Unclear Unclear [3]
MR013834 Scopolamine 3'-Methoxy-(-)-scopolamine Unclear - Unclear Unclear [3]
MR013835 Scopolamine Scopine Unclear - Unclear Unclear [3]
MR013836 Scopolamine L-(-)-Tropic acid Unclear - Unclear Unclear [3]
MR013837 Scopolamine L-(-)-Scopolamine-9'-sulfonate Unclear - Unclear Unclear [3]
MR013838 Scopolamine 6beta-Hydroxy-hyoscyamine Unclear - Unclear Unclear [3]
MR013832 4'-Hydroxy-(-)-scopolamine 4'-Hydroxy-(-)-scopolamine-4'-glucuronide Unclear - Unclear Unclear [3]
MR013830 L-(-)-Aposcopolamine L-(-)-Aponorscopolamine Unclear - Unclear Unclear [3]
MR013825 L-(-)-Norscopolamine L-(-)-Norscopolamine-9'-glucuronide Unclear - Unclear Unclear [3]
MR013826 L-(-)-Norscopolamine L-(-)-Aponorscopolamine Unclear - Unclear Unclear [3]
MR013828 L-(-)-Scopolamine-9'-glucuronide L-(-)-Norscopolamine-9'-glucuronide Unclear - Unclear Unclear [3]
⏷ Show the Full List of 15 MR(s)
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A (CYP3A) DMEN065 . Not Available Not Available [3]
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: 330).
2 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: 330).
3 Pharmacokinetics and pharmacodynamics in clinical use of scopolamine

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