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

General Information of Drug (ID: DR2201)
Drug Name
Pyrocatechol
Synonyms
Catechin (phenol); Catechol (phenol); Benzene, o-dihydroxy-; Durafur developer C; Fouramine PCH; Fourrine 68; Katechol; Oxyphenic acid; Pelagol Grey C; Phthalhydroquinone; Pyrocatechine; Pyrokatechin; Pyrokatechol; benzene-1,2-diol; benzenediol; o-Benzenediol; o-Dihydroxybenzene; o-Dioxybenzene; o-Diphenol; o-Hydroquinone; o-Hydroxyphenol; o-Phenylenediol; ortho-Dihydroxybenzene; ortho-Hydroxyphenol; pyrocatechin; pyrocatechol; 1,2-benzenediol; 1,2-dihydroxybenzene; 120-80-9; 2-hydroxyphenol; C.I. Oxidation Base 26
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 110.11 Topological Polar Surface Area 40.5
Heavy Atom Count 8 Rotatable Bond Count 0
Hydrogen Bond Donor Count 2 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
289
ChEBI ID
CHEBI:18135
CAS Number
120-80-9
TTD Drug ID
D07QJJ
Formula
C6H6O2
Canonical SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
InChI
1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1
InChIKey
YCIMNLLNPGFGHC-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
O-quinone DM000619
95198701
Unclear 1 [3]
Unclear DM009999 N. A. Conjugation - Conjugation 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR007624 Pyrocatechol O-quinone Unclear TYR [3]
MR007625 O-quinone Unclear Conjugation - Conjugation Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Glucansucrase (gtf106B) DME1495 Lactobacillus reuteri
Q5SBN3_LACRE
2.4.1.5
[2]
Tyrosinase (TYR) DMEN384 Homo sapiens
TYRO_HUMAN
1.14.18.1
[3]
References
1 PubChem 2019 update: improved access to chemical data. Nucleic Acids Res. 2019 Jan 8; 47(D1):D1102-1109. (PubChem CID: 289)
2 Catechol glucosides act as donor/acceptor substrates of glucansucrase enzymes of Lactobacillus reuteri. Appl Microbiol Biotechnol. 2017 Jun;101(11):4495-4505.
3 Assessment of the metabolism and intrinsic reactivity of a novel catechol metabolite

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