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

General Information of Drug (ID: DR1983)
Drug Name
Tetramethylbutylphenol
Synonyms
P-T-Octylphenol; Phenol, p-(tert-octyl)-; p-Octylphenol (VAN); p-Terc.oktylfenol; p-terc.Oktylfenol [Czech]; p-tert-Octylphenol; para-tert-Octylphenol; 4-(1,1,3,3-Tetramethylbutyl)phenol; tert-Octylphenol, flaked; 140-66-9; 4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOL; 4-(2,4,4-trimethylpentan-2-yl)phenol; 4-(TERT-OCTYL)PHENOL; 4-t-Octylphenol; 4-tert-Octylphenol; BRN 0513992; EINECS 205-426-2; HSDB 5411; NSC 5427; Phenol, 4-(1,1,3,3-tetramethylbutyl)-; Phenol, p-(1,1,3,3-tetramethylbutyl)-; IOY9FVU3J3; UNII-IOY9FVU3J3; p-(1,1,3,3-Tetramethylbutyl)phenol
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 206.32 Topological Polar Surface Area 20.2
Heavy Atom Count 15 Rotatable Bond Count 3
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
8814
ChEBI ID
CHEBI:34445
CAS Number
140-66-9
Formula
C14H22O
Canonical SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O
InChI
1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3
InChIKey
ISAVYTVYFVQUDY-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
4-tert-Octylcatechol DM005536
70828
Unclear 1 [3]
4-tert-Octylphenol-glucuronide DM005540 N. A. Unclear 1 [3]
Hydroxyl-tert-octylphenol DM005538
123749776
Unclear 1 [3]
4-tert-Octylcatechol-glucuronide DM005537 N. A. Unclear 2 [3]
Hydroxyl-tert-octylphenol-glucuronide DM005539 N. A. Unclear 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005902 Tetramethylbutylphenol 4-tert-Octylcatechol Unclear Unclear [3]
MR005904 Tetramethylbutylphenol Hydroxyl-tert-octylphenol Unclear Unclear [3]
MR005906 Tetramethylbutylphenol 4-tert-Octylphenol-glucuronide Unclear Ugt2b1 [3]
MR005903 4-tert-Octylcatechol 4-tert-Octylcatechol-glucuronide Unclear Ugt2b1 [3]
MR005905 Hydroxyl-tert-octylphenol Hydroxyl-tert-octylphenol-glucuronide Unclear Ugt2b1 [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Sulfotransferase 2A1 (SULT2A1) DME0074 Homo sapiens
ST2A1_HUMAN
2.8.2.14
[2]
UDP-glucuronosyltransferase 2B1 (Ugt2b1) DMEN302 Rattus norvegicus
UD2B1_RAT
2.4.1.17
[3]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Sulfotransferase 2A1 (SULT2A1) DME0074 Km = 0.0051 microM
ST2A1_HUMAN
[2]
References
1 Insights into virus inactivation by polysorbate 80 in the absence of solvent. Biotechnol Prog. 2019 Dec 17:e2953.
2 Sulfation of environmental estrogens by cytosolic human sulfotransferases. Drug Metab Pharmacokinet. 2002;17(3):221-8.
3 Differential metabolism of 4-n- and 4-tert-octylphenols in perfused rat liver

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