Details of the Drug

General Information of Drug (ID: DML5KMT)

Drug Name
Q-27137207
Synonyms LMPR0103890004; 1-Deoxypentalenic acid; 1-deoxypentalenic acid; CHEBI:68832
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 234.33
Topological Polar Surface Area (xlogp) 4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C15H22O2
IUPAC Name
(1R,2R,5R,8S)-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylic acid
Canonical SMILES
CC1CCC2C13CC(CC3C=C2C(=O)O)(C)C
InChI
DCFDRCCHOOORSB-DSKWVYQCSA-N
InChIKey
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
Cross-matching ID
PubChem CID
10988200
ChEBI ID
CHEBI:68832
INTEDE ID
DR2675

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 105D7 (cyp105)
Main DME 		DECV2ME CYP28_STRAW Substrate [2], [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.