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

General Information of Drug (ID: DR1184)
Drug Name
Octopamine
Synonyms
Analet; Norden; Norfen; Norphen; Norsympathol; Norsympatol; Norsynephrine; Octapamine; Octopamin; Octopamina; Octopamina [INN-Spanish]; Octopamina [Spanish]; Octopamine [INN]; Octopaminum [INN-Latin]; Octopaminum [Latin]; Paraoxyphenyl aminoethanol; WIN 5512; beta-hydroxytyramine; octopamine; octopaminum; p-Hydroxyphenylethanolamine; p-Norsynephrin; 1-(p-Hydroxyphenyl)-2-aminoethanol; 104-14-3; 4-(2-Amino-1-hydroxyethyl)phenol; ND 50; alpha-(Aminoethyl)-4-hydroxybenzenemethanol; alpha-(Aminomethyl)-p-hydroxybenzyl alcohol
Indication Thrombosis [ICD11: DB61] Discontinued [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 153.18 Topological Polar Surface Area 66.5
Heavy Atom Count 11 Rotatable Bond Count 2
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
4581
PubChem SID
3135840 ; 5025344 ; 8143689 ; 8152814 ; 11335420 ; 11360659 ; 11363095 ; 11365657 ; 11368219 ; 11371350 ; 11373803 ; 11376381 ; 11461631 ; 11466977 ; 11468097 ; 11483999 ; 11486813 ; 11488038 ; 11490091 ; 11492217 ; 11494015 ; 11537614 ; 15170928 ; 26753135 ; 29223670 ; 37218827 ; 47588883 ; 47588884 ; 47662158 ; 47736360 ; 47810641 ; 47959617 ; 47959618 ; 48110345 ; 48184885 ; 48184886 ; 48334371 ; 49698899 ; 49892630 ; 50105660 ; 53789379 ; 57322335 ; 78819223 ; 85278819 ; 89094976 ; 90341287 ; 92298134 ; 99774418 ; 103235782 ; 104171205
ChEBI ID
CHEBI:17134
CAS Number
104-14-3
TTD Drug ID
D0L9YS
Formula
C8H11NO2
Canonical SMILES
C1=CC(=CC=C1C(CN)O)O
InChI
1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2
InChIKey
QHGUCRYDKWKLMG-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
Octopamine M1 PDM007673 N. A. Conjugation - Aromatic OH-glucuronidation 1 Human
Octopamine M2 PDM007674 N. A. Conjugation - Sulfation of secondary alcohol 1 Human
Octopamine M3 PDM007606
1000
Reduction - 4'-Dehydroxylation of substituted benzene 1 Gut microbial environment
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 2D6 (CYP2D6) DME0009 Homo sapiens
CP2D6_HUMAN
1.14.14.1
[2]
Cytochrome P450 3A4 (CYP3A4) DME0001 Homo sapiens
CP3A4_HUMAN
1.14.14.55
[3]
Cytochrome P450 3A5 (CYP3A5) DME0012 Homo sapiens
CP3A5_HUMAN
1.14.14.1
[4]
RNA cytidine acetyltransferase (hALP) DME0007 Homo sapiens
NAT10_HUMAN
2.3.1.5
[5]
References
1 Juvenile hormone and octopamine in the regulation of division of labor in honey bee colonies. Horm Behav. 2002 Sep;42(2):222-31.
2 Dopamine formation from tyramine by CYP2D6. Biochem Biophys Res Commun. 1998 Aug 28;249(3):838-43.
3 Seville (sour) orange juice: synephrine content and cardiovascular effects in normotensive adults. J Clin Pharmacol. 2001 Oct;41(10):1059-63.
4 Pharmacogenomics as molecular autopsy for forensic toxicology: genotyping cytochrome P450 3A4*1B and 3A5*3 for 25 fentanyl cases. J Anal Toxicol. 2005 Oct;29(7):590-8.
5 [N-acetylation of biogenic amines in Drosophila virilis]. Genetika. 1997 Jun;33(6):788-92.

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