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

General Information of Drug (ID: DR2000)
Drug Name
Acenaphthenol
Synonyms
GEO-00001; MXUCIEHYJYRTLT-UHFFFAOYSA-; MXUCIEHYJYRTLT-UHFFFAOYSA-N; SCHEMBL345448; W-200056; 1,2-Dihydro-1-acenaphthylenol; 1,2-dihydroacenaphthylen-1-ol; 1-ACENAPHTHENOL; 1-Acenaphthalenol; 1-Acenaphthenol, 99%; 1-Acenaphthylenol, 1,2-dihydro-; 1-Acenaphthylenol,1,2-dihydro-; 1-Acenaphthylenol,2-dihydro-; 1-Hydroxyacenaphthene; 28807-94-5; 7-Acenaphthenol; AC1L2L0C; AC1Q7A0H; ACMC-1B4IN; Acenaphthen-1-ol; Acenaphthene-1-ol; 1-Acenaphthenol; Acenaphthenol-1; Acenaphthylenol, 1,2-dihydro-; DTXSID20951449; HMS1666F13
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 170.21 Topological Polar Surface Area 20.2
Heavy Atom Count 13 Rotatable Bond Count 0
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
22750
CAS Number
6306-07-6
Formula
C12H10O
Canonical SMILES
C1C(C2=CC=CC3=C2C1=CC=C3)O
InChI
1S/C12H10O/c13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h1-6,11,13H,7H2
InChIKey
MXUCIEHYJYRTLT-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
Acenaphthenol metabolite M1 DM001681 N. A. Oxidation - Oxidation 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000044 Acenaphthenol Acenaphthenol metabolite M1 Oxidation - Oxidation AKR1C1 ... [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Aldo-keto reductase 1C1 (AKR1C1) DME0197 Homo sapiens
AK1C1_HUMAN
1.1.1.149
[2]
Aldo-keto reductase 1C2 (AKR1C2) DME0233 Homo sapiens
AK1C2_HUMAN
1.1.1.357
[2]
Aldo-keto reductase 1C3 (AKR1C3) DME0118 Homo sapiens
AK1C3_HUMAN
1.1.1.357
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Aldo-keto reductase 1C3 (AKR1C3) DME0118 Km = 0.022 microM
AK1C3_HUMAN
[3]
References
1 Oxidation of Acenaphthene and Acenaphthylene by Human Cytochrome P450 Enzymes. Chem Res Toxicol. 2015 Feb 16;28(2):268-78.
2 Ruthenium complexes as inhibitors of the aldo-keto reductases AKR1C1-1C3 Chem Biol Interact. 2015 Jun 5;234:349-59. doi: 10.1016/j.cbi.2014.11.005.
3 Expression and characterization of four recombinant human dihydrodiol dehydrogenase isoforms: oxidation of trans-7, 8-dihydroxy-7,8-dihydrobenzo[a]pyrene to the activated o-quinone metabolite benzo[a]pyrene-7,8-dione. Biochemistry. 1998 May 12;37(19):6781-90.

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