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

General Information of Drug (ID: DR1868)
Drug Name
HSDB-1516
Synonyms
Benzofuroline; Benzyfuroline; Bioresmethrin (d trans isomer); Bioresmethrine; Chryson; Chrysron; Crossfire; ENT 27474; Enforcer; FMC 17370; For-syn; Isathrine; NIA 17370; NRDC 104; OMS-1206; Penick 1382; Penncapthrin; Premgard; Pyresthrin; Pyrethroids; Resbuthrin; Resmethrin [ANSI]; Resmethrine; Resmethrine [ISO-French]; Resmetrina [Portuguese]; S.B. Penick 1382; SB Pennick 1382; SBP-1382; Synthrin; d-trans-Resmethrin; resmethrin; 10453-86-8; 5-Benzylfurfuryl chrysanthemate; ARI-B; CCRIS 2501; Caswell No. 083E; EINECS 233-940-7; HSDB 1516
Indication Allergy [ICD11: 4A80] Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 338.4 Topological Polar Surface Area 39.4
Heavy Atom Count 25 Rotatable Bond Count 7
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
5053
ChEBI ID
CHEBI:8811
CAS Number
10453-86-8
TTD Drug ID
D09LEP
Formula
C22H26O3
Canonical SMILES
CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C
InChI
1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3
InChIKey
VEMKTZHHVJILDY-UHFFFAOYSA-N
The Predicted Metabolic Roadmap of This Drug
The Full List of Predicted Drug Metabolites (PDM) of This Drug
PDM Name PDM ID PubChem ID Reaction PDM Level Biosystem
HSDB-1516 M1 PDM007849 N. A. Oxidation - O-Hydroxylation of monosubstituted benzene 1 Human
HSDB-1516 M2 PDM007850 N. A. Oxidation - Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring 1 Human
HSDB-1516 M20 PDM007868
2743
Hydrolysis - Hydrolysis of carboxylic acid ester 1 Human
HSDB-1516 M21 PDM007869
12364396
Hydrolysis - Hydrolysis of carboxylic acid ester 1 Human
HSDB-1516 M3 PDM007851 N. A. Oxidation - Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring 1 Human
HSDB-1516 M4 PDM007852 N. A. Oxidation - Hydroxylation of benzene on carbon para to electron donating group AndFromCyProduct 1 Human
HSDB-1516 M5 PDM007853 N. A. Oxidation - Epoxidation of alkene 1 Human
HSDB-1516 M6 PDM007854 N. A. Oxidation - alpha-Hydroxylation of carbonyl group 1 Human
HSDB-1516 M7 PDM007855 N. A. Oxidation - Hydroxylation of methyl carbon adjacent to aliphatic ring 1 Human
HSDB-1516 M8 PDM007856 N. A. Oxidation - Hydroxylation from CyProduct 1 Human
HSDB-1516 M10 PDM007858 N. A. Conjugation - Alkyl-OH-glucuronidation 2 Human
HSDB-1516 M11 PDM007859 N. A. Conjugation - Sulfation of secondary alcohol 2 Human
HSDB-1516 M12 PDM007860 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
HSDB-1516 M13 PDM007861 N. A. Conjugation - GSH-conjugation of epoxide 2 Human
HSDB-1516 M14 PDM007862 N. A. Conjugation - GSH-conjugation of epoxide 2 Human
HSDB-1516 M15 PDM007863 N. A. Conjugation - Alkyl-OH-glucuronidation 2 Human
HSDB-1516 M16 PDM007864 N. A. Conjugation - Alkyl-OH-glucuronidation 2 Human
HSDB-1516 M17 PDM007865 N. A. Conjugation - Sulfation of primary alcohol 2 Human
HSDB-1516 M18 PDM007866 N. A. Conjugation - Alkyl-OH-glucuronidation 2 Human
HSDB-1516 M19 PDM007867 N. A. Conjugation - Sulfation of primary alcohol 2 Human
HSDB-1516 M9 PDM007857 N. A. Conjugation - Aromatic OH-glucuronidation 2 Human
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Carboxylesterase 3 (CES3) DME0056 Homo sapiens
EST3_HUMAN
3.1.1.1
[2]
Cytochrome P450 2E1 (CYP2E1) DME0013 Homo sapiens
CP2E1_HUMAN
1.14.14.1
[2]
References
1 Insecticide resistance profile of Anopheles gambiae from a phase II field station in Cov, southern Benin: implications for the evaluation of novel vector control products. Malar J. 2015 Nov 18;14:464.
2 Pyrethroids: mammalian metabolism and toxicity. J Agric Food Chem. 2011 Apr 13;59(7):2786-91.

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