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

General Information of Drug (ID: DR2327)
Drug Name
Linalool
Synonyms
EPA Pest; LINALYL ALCOHOL; Linalol; Linalool; Linalool (natural); Linalool, 97%; Linanool; Linolool; allo-Ocimenol; beta-Linalool; p-Linalool; (+-)-Linalool; .beta.-Linalool; 1,6-Octadien-3-ol, 3,7-dimethyl-; 2,6-Dimethyl-2,7-octadien-6-ol; 2,6-Dimethyl-2,7-octadiene-6-ol; 2,6-Dimethylocta-2,7-dien-6-ol; 3,7-Dimethyl-1,6-octadien-3-ol; 3,7-Dimethylocta-1,6-dien-3-ol; 3,7-dimethyl-octa-1,6-dien-3-ol; 78-70-6; CCRIS 3726; CCRIS 6557; Caswell No. 526A; EINECS 201-134-4; EINECS 245-083-6; FEMA No. 2635; FEMA Number 2635; HSDB 645; NSC 3789
Indication Colon cancer [ICD11: 2B90] Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 154.25 Topological Polar Surface Area 20.2
Heavy Atom Count 11 Rotatable Bond Count 4
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 1
Cross-matching ID
PubChem CID
6549
PubChem SID
6701 ; 70222 ; 614470 ; 3133735 ; 5565579 ; 8137828 ; 8144092 ; 8154199 ; 10506174 ; 10536007 ; 10546906 ; 11528346 ; 15237804 ; 17388947 ; 24882195 ; 24896318 ; 24901212 ; 25621389 ; 26753091 ; 29204330 ; 35241607 ; 46493765 ; 48416855 ; 48420340 ; 48423608 ; 48425245 ; 49998801 ; 50105632 ; 56367387 ; 56462784 ; 57323532 ; 78208875 ; 81065477 ; 85087297 ; 87572016 ; 88826085 ; 92719329 ; 103194230 ; 103827395 ; 104225910 ; 104312379 ; 117365608 ; 117365609 ; 117396486 ; 124570903 ; 124812153 ; 124891256 ; 125544877 ; 125818311 ; 126561888
ChEBI ID
CHEBI:17580
CAS Number
78-70-6
TTD Drug ID
D0X5DC
Formula
C10H18O
Canonical SMILES
CC(=CCCC(C)(C=C)O)C
InChI
1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
InChIKey
CDOSHBSSFJOMGT-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
6,7-Epoxy-linalool DM004969
529304
Unclear 1 [4]
8-hydroxy-linalool DM004967
5280678
Oxidation - Oxidationn 1 [3] , [4] , [5]
(R/S)-furanoid-linalooloxide DM004971
22310
Unclear 2 [4]
(R/S)-pyranoid-linalooloxide DM004970
26396
Unclear 2 [4]
8-carboxy-linalool DM004968
6365350
Oxidation - Oxidationn 2 [3] , [4] , [5]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005383 Linalool 8-hydroxy-linalool Oxidation - Oxidationn CYP2D6 ... [3], [4], [5]
MR005385 Linalool 6,7-Epoxy-linalool Unclear CYP2D6 [4]
MR005386 6,7-Epoxy-linalool (R/S)-pyranoid-linalooloxide Unclear Unclear [4]
MR005387 6,7-Epoxy-linalool (R/S)-furanoid-linalooloxide Unclear Unclear [4]
MR005384 8-hydroxy-linalool 8-carboxy-linalool Oxidation - Oxidationn Unclear [3], [4], [5]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 111A2 (cyp111) DME1567 Novosphingobium aromaticivorans
A0A2S6X9I3_9ACTN
1.14.14.1
[2] , [3]
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[3] , [4] , [5]
Mephenytoin 4-hydroxylase (CYP2C19) DME0021 Homo sapiens
CP2CJ_HUMAN
1.14.14.1
[3] , [4] , [5]
References
1 Linalool related terms.
2 Patients with primary biliary cirrhosis react against a ubiquitous xenobiotic-metabolizing bacterium. Hepatology. 2003 Nov;38(5):1250-7.
3 A cytochrome P450 class I electron transfer system from Novosphingobium aromaticivorans. Appl Microbiol Biotechnol. 2010 Mar;86(1):163-75.
4 Study on the cytochrome P450-mediated oxidative metabolism of the terpene alcohol linalool: indication of biological epoxidation
5 Metabolism of geraniol and linalool in the rat and effects on liver and lung microsomal enzymes

If you find any error in data or bug in web service, please kindly report it to Dr. Yin and Dr. Li.