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

General Information of Drug (ID: DR1910)
Drug Name
HSDB-3466
Synonyms
BERGAPTAN; Bergapten; Bergaptene (DCF); Heraclin; Majudin; O-Methylbergaptol; Pentaderm; Psoraderm; bergaptene; 4-Methoxy-7H-furo(3,2-g)(1)benzopyran-7-one; 4-Methoxy-7H-furo[3,2-g]chromen-7-one; 4-Methoxyfuro[3,2-g]benzopyran-7-one; 4-methoxyfuro[3,2-g]chromen-7-one; 484-20-8; 5-Methoxy psoralen; 5-Methoxy-6,7-furanocoumarin; 5-Methoxyfuranocoumarin; 5-Methoxypsoralen; 5-Mop; 5-methoxypsoralene; 7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-; CCRIS 4348; HSDB 3466; NSC 95437; UNII-4FVK84C92X
Indication Psoriasis vulgaris [ICD11: EA90] Phase 3 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 216.19 Topological Polar Surface Area 48.7
Heavy Atom Count 16 Rotatable Bond Count 1
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
2355
ChEBI ID
CHEBI:18293
CAS Number
484-20-8
TTD Drug ID
D0QR5G
Formula
C12H8O4
Canonical SMILES
COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
InChI
1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
InChIKey
BGEBZHIAGXMEMV-UHFFFAOYSA-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
HSDB-3466 Metabolite A DM003219 N. A. Oxidation - Oxidationn 1 [4]
HSDB-3466 Metabolite B DM003221 N. A. Reduction - Reduction 1 [4]
HSDB-3466 Metabolite C DM003220 N. A. Unclear 1 [4]
HSDB-3466 Metabolite X DM003218 N. A. Reduction - Reduction 1 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR003654 HSDB-3466 HSDB-3466 Metabolite X Reduction - Reduction Unclear [4]
MR003655 HSDB-3466 HSDB-3466 Metabolite A Oxidation - Oxidationn Unclear [4]
MR003656 HSDB-3466 HSDB-3466 Metabolite C Unclear Unclear [4]
MR003657 HSDB-3466 HSDB-3466 Metabolite B Reduction - Reduction Unclear [4]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 1A1 (CYP1A1) DME0006 Homo sapiens
CP1A1_HUMAN
1.14.14.1
[2]
Cytochrome P450 1A2 (CYP1A2) DME0003 Homo sapiens
CP1A2_HUMAN
1.14.14.1
[2]
Cytochrome P450 1B1 (CYP1B1) DME0023 Homo sapiens
CP1B1_HUMAN
1.14.14.1
[2]
Cytochrome P450 2A6 (CYP2A6) DME0005 Homo sapiens
CP2A6_HUMAN
1.14.14.1
[2]
Cytochrome P450 2E1 (CYP2E1) DME0013 Homo sapiens
CP2E1_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
⏷ Show the Full List of 6  DME(s)
References
1 ClinicalTrials.gov (NCT00533195) Comparison of UVA1 Phototherapy Versus Photochemotherapy for Patients With Severe Generalized Atopic Dermatitis.
2 Cytochrome P450 CYP1B1 interacts with 8-methoxypsoralen (8-MOP) and influences psoralen-ultraviolet A (PUVA) sensitivity. PLoS One. 2013 Sep 23;8(9):e75494.
3 Metabolism of 5-methoxypsoralen by Saccharomyces cerevisiae. Photochem Photobiol. 1991 Nov;54(5):689-95.
4 Metabolism of the anti-psoriatic agent 5-methoxypsoralen in humans: comparison with rat and dog

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