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

General Information of Drug (ID: DR2714)
Drug Name
Naphthoquinone
Synonyms
1,4-Naftochinon; 1,4-Naftochinon [Czech]; 1,4-Naphthaquinone; FRASJONUBLZVQX-UHFFFAOYSA-N; NAPHTHOQUINONE; RBF5ZU7R7K; RCRA waste no U166; RCRA waste number U166; USAF CY-10; alpha-Naphthoquinone; naphthalene-1,4-dione; p-Naphthoquinone; 1,4-Dihydro-1,4-diketonaphthalene; 1,4-NAPHTHOQUINONE; 1,4-Naphthylquinone; 1,4-dihydronaphthalene-1,4-dione; 1,4-naphtho-quinone; 130-15-4; AI3-24292; CCRIS 5424; CHEBI:27418; CHEMBL55934; EINECS 204-977-6; HSDB 2037; MFCD00001676; NQ-1; NSC 9583; NSC9583; UNII-RBF5ZU7R7K
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 158.15 Topological Polar Surface Area 34.1
Heavy Atom Count 12 Rotatable Bond Count 0
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
8530
PubChem SID
5602 ; 75035 ; 588830 ; 600877 ; 3136613 ; 5943270 ; 8139885 ; 8156025 ; 10506347 ; 10852286 ; 11371688 ; 11374908 ; 11484077 ; 11488297 ; 11490570 ; 11493059 ; 12055864 ; 14793918 ; 17425041 ; 24849257 ; 26679313 ; 26757484 ; 29204424 ; 29227205 ; 32581857 ; 38374893 ; 48259572 ; 49996619 ; 50111628 ; 53787433 ; 56269727 ; 56370075 ; 57325077 ; 57390733 ; 77852366 ; 85247019 ; 87573450 ; 88811914 ; 93618177 ; 102851577 ; 103240920 ; 103811485 ; 104318097 ; 109454404 ; 117586811 ; 124637355 ; 125275433 ; 125339839 ; 126545966 ; 126677177
ChEBI ID
ChEBI:27418
CAS Number
130-15-4
TTD Drug ID
D0DQ6Z
Formula
C10H6O2
Canonical SMILES
C1=CC=C2C(=O)C=CC(=O)C2=C1
InChI
1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
InChIKey
FRASJONUBLZVQX-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
Midostaurin Metabolite P6 DM001360
243
Unclear 1 [3]
Catechol DM003935
289
Unclear 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR004299 Naphthoquinone Benzoic acid Unclear Unclear [3]
MR004300 Benzoic acid Catechol Unclear Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Sulfide-quinone reductase (SQR) DME1797 Acidithiobacillus ferrooxidans
SQRD_ACIF2
1.8.5.4
[2]
References
1 PubChem 2019 update: improved access to chemical data. Nucleic Acids Res. 2019 Jan 8; 47(D1):D1102-1109. (PubChem CID: 8530)
2 The quinone-binding site of Acidithiobacillus ferrooxidans sulfide: quinone oxidoreductase controls both sulfide oxidation and quinone reduction. Biochem Cell Biol. 2016 Apr;94(2):159-66.
3 Identification of naphthalene metabolism by white rot fungus Pleurotus eryngii

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