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

General Information of Drug (ID: DR2675)
Drug Name
Q-27137207
Synonyms LMPR0103890004; 1-Deoxypentalenic acid; 1-deoxypentalenic acid; CHEBI:68832
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 234.33 Topological Polar Surface Area 37.3
Heavy Atom Count 17 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
10988200
ChEBI ID
CHEBI:68832
Formula
C15H22O2
Canonical SMILES
CC1CCC2C13CC(CC3C=C2C(=O)O)(C)C
InChI
1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m1/s1
InChIKey
DCFDRCCHOOORSB-DSKWVYQCSA-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
Q-27137207 M1 PDM007658 N. A. Conjugation - Glycine conjugation 1 Human
Q-27137207 M2 PDM007659 N. A. Conjugation - O-Glucuronidation of aliphatic acid 1 Human
Q-27137207 M3 PDM007660 N. A. Conjugation - Carnitine conjugation 1 Human
Q-27137207 M4 PDM007661 N. A. Reduction - Reduction of alpha,beta-unsaturated carbon-carbon double bond adjacent to electron withdrawing group 1 Gut microbial environment
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 105D7 (cyp105) DME1233 Streptomyces avermitilis
CYP28_STRAW
1.14.15.11
[2] , [3]
References
1 Pentalenic acid is a shunt metabolite in the biosynthesis of the pentalenolactone family of metabolites: hydroxylation of 1-deoxypentalenic acid mediated by CYP105D7 (SAV_7469) of Streptomyces avermitilis. J Antibiot (Tokyo). 2011 Jan;64(1):65-71.
2 The metagenome of Caracolus marginella gut microbiome using culture independent approaches and shotgun sequencing. Data Brief. 2017 Nov 22;16:501-505.
3 Hydroxylation of Compactin (ML-236B) by CYP105D7 (SAV_7469) from Streptomyces avermitilis. J Microbiol Biotechnol. 2017 May 28;27(5):956-964.

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