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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:46 UTC
HMDB IDHMDB0014876
Secondary Accession Numbers
  • HMDB14876
Metabolite Identification
Common NamePentamidine
DescriptionPentamidine is only found in individuals that have used or taken this drug. It is an antiprotozoal agent effective in trypanosomiasis, leishmaniasis, and some fungal infections; used in treatment of pneumocystis pneumonia in HIV-infected patients. It may cause diabetes mellitus, central nervous system damage, and other toxic effects. [PubChem]The mode of action of pentamidine is not fully understood. It is thought that the drug interferes with nuclear metabolism producing inhibition of the synthesis of DNA, RNA, phospholipids, and proteins.
Structure
Data?1582753231
Synonyms
ValueSource
1,5-Bis(4-amidinophenoxy)pentaneChEBI
4,4'-(1,5-Pentanediylbis(oxy))bis-benzenecarboximidamideChEBI
4,4'-(Pentamethylenedioxy)dibenzamidineChEBI
4,4'-DiamidinodiphenoxypentaneChEBI
p,P'-(pentamethylenedioxy)dibenzamidineChEBI
PentamidinChEBI
LomidineKegg
1,3-Bis(4-amidinophenoxy)pentaneHMDB
4, 4'-DiamidinodiphenoxypentaneHMDB
PentamideHMDB
Pentamidine isethionateHMDB
PNTHMDB
JHC Brand OF pentamidine isethionateHMDB
PentacarinatHMDB
Rhône-poulenc rorer brand OF pentamidine isethionateHMDB
American pharmaceutical partners brand 1 OF pentamidine isethionateHMDB
American pharmaceutical partners brand 2 OF pentamidine isethionateHMDB
DiamidineHMDB
GlaxoSmithKline brand OF pentamidine isethionateHMDB
NebuPentHMDB
PentamHMDB
Sicor brand OF pentamidine isethionateHMDB
Aventis brand OF pentamidine isethionateHMDB
Pentamidine mesylateHMDB
Chemical FormulaC19H24N4O2
Average Molecular Weight340.4195
Monoisotopic Molecular Weight340.189926032
IUPAC Name4-{[5-(4-carbamimidoylphenoxy)pentyl]oxy}benzene-1-carboximidamide
Traditional Namepentamidine
CAS Registry Number100-33-4
SMILES
NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1
InChI Identifier
InChI=1S/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
InChI KeyXDRYMKDFEDOLFX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Carboximidamide
  • Ether
  • Carboxylic acid amidine
  • Amidine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point186.0 °C (decomposes)Not Available
Boiling PointNot AvailableNot Available
Water Solubility0.024 g/LNot Available
LogP4Not Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available174.546http://allccs.zhulab.cn/database/detail?ID=AllCCS00000867
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.024 g/LALOGPS
logP1.32ALOGPS
logP2.32ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)12.13ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area118.2 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity120.53 m³·mol⁻¹ChemAxon
Polarizability38.85 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+180.87831661259
DarkChem[M-H]-178.92731661259
DeepCCS[M+H]+185.35630932474
DeepCCS[M-H]-182.80630932474
DeepCCS[M-2H]-217.24130932474
DeepCCS[M+Na]+193.36830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PentamidineNC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C14817.4Standard polar33892256
PentamidineNC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C13267.4Standard non polar33892256
PentamidineNC(=N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(N)=N)C=C13797.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pentamidine,1TMS,isomer #1C[Si](C)(C)NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C13769.5Semi standard non polar33892256
Pentamidine,1TMS,isomer #1C[Si](C)(C)NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C13213.8Standard non polar33892256
Pentamidine,1TMS,isomer #1C[Si](C)(C)NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C15028.0Standard polar33892256
Pentamidine,1TMS,isomer #2C[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C13699.9Semi standard non polar33892256
Pentamidine,1TMS,isomer #2C[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C13167.4Standard non polar33892256
Pentamidine,1TMS,isomer #2C[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C15213.2Standard polar33892256
Pentamidine,2TMS,isomer #1C[Si](C)(C)NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C13976.0Semi standard non polar33892256
Pentamidine,2TMS,isomer #1C[Si](C)(C)NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C13265.3Standard non polar33892256
Pentamidine,2TMS,isomer #1C[Si](C)(C)NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C14667.6Standard polar33892256
Pentamidine,2TMS,isomer #2C[Si](C)(C)N(C(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C1)[Si](C)(C)C3917.3Semi standard non polar33892256
Pentamidine,2TMS,isomer #2C[Si](C)(C)N(C(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C1)[Si](C)(C)C3265.8Standard non polar33892256
Pentamidine,2TMS,isomer #2C[Si](C)(C)N(C(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C1)[Si](C)(C)C4916.8Standard polar33892256
Pentamidine,2TMS,isomer #3C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C13773.7Semi standard non polar33892256
Pentamidine,2TMS,isomer #3C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C13157.2Standard non polar33892256
Pentamidine,2TMS,isomer #3C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C14825.9Standard polar33892256
Pentamidine,2TMS,isomer #4C[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C13867.4Semi standard non polar33892256
Pentamidine,2TMS,isomer #4C[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C13227.1Standard non polar33892256
Pentamidine,2TMS,isomer #4C[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C14919.4Standard polar33892256
Pentamidine,2TMS,isomer #5C[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(N)=N[Si](C)(C)C)C=C2)C=C13781.0Semi standard non polar33892256
Pentamidine,2TMS,isomer #5C[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(N)=N[Si](C)(C)C)C=C2)C=C13115.1Standard non polar33892256
Pentamidine,2TMS,isomer #5C[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(N)=N[Si](C)(C)C)C=C2)C=C15151.1Standard polar33892256
Pentamidine,3TMS,isomer #1C[Si](C)(C)NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C14001.0Semi standard non polar33892256
Pentamidine,3TMS,isomer #1C[Si](C)(C)NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C13325.8Standard non polar33892256
Pentamidine,3TMS,isomer #1C[Si](C)(C)NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C14530.2Standard polar33892256
Pentamidine,3TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C13888.5Semi standard non polar33892256
Pentamidine,3TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C13230.5Standard non polar33892256
Pentamidine,3TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C14437.1Standard polar33892256
Pentamidine,3TMS,isomer #3C[Si](C)(C)N=C(C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C3810.7Semi standard non polar33892256
Pentamidine,3TMS,isomer #3C[Si](C)(C)N=C(C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C3196.6Standard non polar33892256
Pentamidine,3TMS,isomer #3C[Si](C)(C)N=C(C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C4527.1Standard polar33892256
Pentamidine,3TMS,isomer #4C[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C13856.8Semi standard non polar33892256
Pentamidine,3TMS,isomer #4C[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C13288.0Standard non polar33892256
Pentamidine,3TMS,isomer #4C[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C14832.0Standard polar33892256
Pentamidine,3TMS,isomer #5C[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C=C13768.6Semi standard non polar33892256
Pentamidine,3TMS,isomer #5C[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C=C13175.3Standard non polar33892256
Pentamidine,3TMS,isomer #5C[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C=C14748.8Standard polar33892256
Pentamidine,4TMS,isomer #1C[Si](C)(C)N(C(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C3976.4Semi standard non polar33892256
Pentamidine,4TMS,isomer #1C[Si](C)(C)N(C(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C3387.8Standard non polar33892256
Pentamidine,4TMS,isomer #1C[Si](C)(C)N(C(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C4374.4Standard polar33892256
Pentamidine,4TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C13888.3Semi standard non polar33892256
Pentamidine,4TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C13281.9Standard non polar33892256
Pentamidine,4TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C14310.1Standard polar33892256
Pentamidine,4TMS,isomer #3C[Si](C)(C)N=C(C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C3911.6Semi standard non polar33892256
Pentamidine,4TMS,isomer #3C[Si](C)(C)N=C(C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C3279.3Standard non polar33892256
Pentamidine,4TMS,isomer #3C[Si](C)(C)N=C(C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C4133.9Standard polar33892256
Pentamidine,4TMS,isomer #4C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C=C13838.8Semi standard non polar33892256
Pentamidine,4TMS,isomer #4C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C=C13245.8Standard non polar33892256
Pentamidine,4TMS,isomer #4C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C)N[Si](C)(C)C)C=C2)C=C14249.1Standard polar33892256
Pentamidine,4TMS,isomer #5C[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C13801.5Semi standard non polar33892256
Pentamidine,4TMS,isomer #5C[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C13207.9Standard non polar33892256
Pentamidine,4TMS,isomer #5C[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C14527.4Standard polar33892256
Pentamidine,5TMS,isomer #1C[Si](C)(C)N=C(C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C3909.5Semi standard non polar33892256
Pentamidine,5TMS,isomer #1C[Si](C)(C)N=C(C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C3317.5Standard non polar33892256
Pentamidine,5TMS,isomer #1C[Si](C)(C)N=C(C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C4009.5Standard polar33892256
Pentamidine,5TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C13852.3Semi standard non polar33892256
Pentamidine,5TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C13268.4Standard non polar33892256
Pentamidine,5TMS,isomer #2C[Si](C)(C)N=C(N[Si](C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C13974.4Standard polar33892256
Pentamidine,6TMS,isomer #1C[Si](C)(C)N=C(C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C3838.8Semi standard non polar33892256
Pentamidine,6TMS,isomer #1C[Si](C)(C)N=C(C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C3301.2Standard non polar33892256
Pentamidine,6TMS,isomer #1C[Si](C)(C)N=C(C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C3718.8Standard polar33892256
Pentamidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C14018.7Semi standard non polar33892256
Pentamidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C13432.9Standard non polar33892256
Pentamidine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C14977.7Standard polar33892256
Pentamidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C13911.3Semi standard non polar33892256
Pentamidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C13384.3Standard non polar33892256
Pentamidine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C15183.6Standard polar33892256
Pentamidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C14481.3Semi standard non polar33892256
Pentamidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C13668.3Standard non polar33892256
Pentamidine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C14597.6Standard polar33892256
Pentamidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C1)[Si](C)(C)C(C)(C)C4343.0Semi standard non polar33892256
Pentamidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C1)[Si](C)(C)C(C)(C)C3613.9Standard non polar33892256
Pentamidine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C1)[Si](C)(C)C(C)(C)C4810.6Standard polar33892256
Pentamidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C14251.4Semi standard non polar33892256
Pentamidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C13546.0Standard non polar33892256
Pentamidine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C14759.6Standard polar33892256
Pentamidine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C14330.7Semi standard non polar33892256
Pentamidine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C13617.4Standard non polar33892256
Pentamidine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C14881.3Standard polar33892256
Pentamidine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)C=C14196.5Semi standard non polar33892256
Pentamidine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)C=C13506.7Standard non polar33892256
Pentamidine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(N)=N[Si](C)(C)C(C)(C)C)C=C2)C=C15149.8Standard polar33892256
Pentamidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C14695.6Semi standard non polar33892256
Pentamidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C13804.5Standard non polar33892256
Pentamidine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C14472.9Standard polar33892256
Pentamidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C14590.1Semi standard non polar33892256
Pentamidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C13738.4Standard non polar33892256
Pentamidine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C14449.4Standard polar33892256
Pentamidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4470.5Semi standard non polar33892256
Pentamidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3677.4Standard non polar33892256
Pentamidine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(C1=CC=C(OCCCCCOC2=CC=C(C(=N)N)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4538.7Standard polar33892256
Pentamidine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C14530.7Semi standard non polar33892256
Pentamidine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C13746.1Standard non polar33892256
Pentamidine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C14797.3Standard polar33892256
Pentamidine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C=C14430.9Semi standard non polar33892256
Pentamidine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C=C13658.9Standard non polar33892256
Pentamidine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C=C14776.8Standard polar33892256
Pentamidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C4802.8Semi standard non polar33892256
Pentamidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C3944.9Standard non polar33892256
Pentamidine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=N)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C4324.0Standard polar33892256
Pentamidine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C14716.1Semi standard non polar33892256
Pentamidine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C13860.5Standard non polar33892256
Pentamidine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C14351.1Standard polar33892256
Pentamidine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4757.9Semi standard non polar33892256
Pentamidine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3862.8Standard non polar33892256
Pentamidine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)N=C(C1=CC=C(OCCCCCOC2=CC=C(C(=N)N[Si](C)(C)C(C)(C)C)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4245.8Standard polar33892256
Pentamidine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C=C14603.4Semi standard non polar33892256
Pentamidine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C=C13825.7Standard non polar33892256
Pentamidine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C=C2)C=C14367.7Standard polar33892256
Pentamidine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C14618.5Semi standard non polar33892256
Pentamidine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C13784.9Standard non polar33892256
Pentamidine,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C14624.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pentamidine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4u-0902000000-3844069e5553bbf605a62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentamidine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentamidine LC-ESI-QTOF , positive-QTOFsplash10-0006-0009000000-e30f537a55b02f8674292017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentamidine LC-ESI-QTOF , positive-QTOFsplash10-0006-0009000000-18ffa88d8e83e0c224b32017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentamidine LC-ESI-QTOF , positive-QTOFsplash10-00di-0309000000-22a206e2fffa6ce5cf2f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentamidine LC-ESI-QTOF , positive-QTOFsplash10-00dr-0900000000-d135e9c44dbf5da107352017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentamidine LC-ESI-QTOF , positive-QTOFsplash10-00di-0900000000-d01e29cdf614c36601802017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentamidine LC-ESI-QQ , positive-QTOFsplash10-0006-0009000000-1499530d0d768e480fd72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentamidine LC-ESI-QQ , positive-QTOFsplash10-0006-0009000000-3c60569ced478a95001f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentamidine LC-ESI-QQ , positive-QTOFsplash10-00di-0209000000-58a168dde591408600092017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentamidine LC-ESI-QQ , positive-QTOFsplash10-00dr-0901000000-7cd36861b140e4e5a6a22017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentamidine LC-ESI-QQ , positive-QTOFsplash10-00di-0900000000-60dfcd75868e869bcbf72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentamidine LC-ESI-IT , positive-QTOFsplash10-00di-0009000000-6677c6c06aa266d05ff12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentamidine 40V, Positive-QTOFsplash10-00dr-0900000000-210e86ac8fe8716be7652021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentamidine 50V, Positive-QTOFsplash10-00di-0900000000-d01e29cdf614c36601802021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentamidine 10V, Positive-QTOFsplash10-0006-0009000000-e30f537a55b02f8674292021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentamidine 20V, Positive-QTOFsplash10-0006-0009000000-18ffa88d8e83e0c224b32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentamidine 40V, Positive-QTOFsplash10-00dr-0900000000-d135e9c44dbf5da107352021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentamidine 30V, Positive-QTOFsplash10-00di-0309000000-22a206e2fffa6ce5cf2f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentamidine 50V, Positive-QTOFsplash10-00di-0900000000-a005235fbf0235ec242a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Pentamidine 30V, Positive-QTOFsplash10-00di-0309000000-ba9999e56127535cc0be2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentamidine 10V, Positive-QTOFsplash10-0006-0119000000-03540964e2e9de4c6fde2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentamidine 20V, Positive-QTOFsplash10-059f-1889000000-e8ee9afdfbafe4df23ed2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentamidine 40V, Positive-QTOFsplash10-059i-4900000000-44f0a38ad73ee56728ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentamidine 10V, Negative-QTOFsplash10-000i-0409000000-15c819a9688c0d5dd79f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentamidine 20V, Negative-QTOFsplash10-000i-0904000000-cc51d663fb7c9ccf53392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentamidine 40V, Negative-QTOFsplash10-000i-4900000000-1a2483dd0fa6cb115ce52016-08-03Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00738 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00738 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00738
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4573
KEGG Compound IDC07420
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPentamidine
METLIN IDNot Available
PubChem Compound4735
PDB IDPNT
ChEBI ID45081
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Nguewa PA, Fuertes MA, Cepeda V, Iborra S, Carrion J, Valladares B, Alonso C, Perez JM: Pentamidine is an antiparasitic and apoptotic drug that selectively modifies ubiquitin. Chem Biodivers. 2005 Oct;2(10):1387-400. [PubMed:17191940 ]

Enzymes

General function:
Involved in monooxygenase activity
Specific function:
Catalyzes the omega- and (omega-1)-hydroxylation of various fatty acids such as laurate, myristate and palmitate. Has little activity toward prostaglandins A1 and E1. Oxidizes arachidonic acid to 20-hydroxyeicosatetraenoic acid (20-HETE).
Gene Name:
CYP4A11
Uniprot ID:
Q02928
Molecular weight:
59347.31
References
  1. Li XQ, Bjorkman A, Andersson TB, Gustafsson LL, Masimirembwa CM: Identification of human cytochrome P(450)s that metabolise anti-parasitic drugs and predictions of in vivo drug hepatic clearance from in vitro data. Eur J Clin Pharmacol. 2003 Sep;59(5-6):429-42. Epub 2003 Aug 12. [PubMed:12920490 ]
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:
CYP2C19
Uniprot ID:
P33261
Molecular weight:
55944.565
References
  1. Afrin LB, Afrin JB: Value of preemptive CYP2C19 genotyping in allogeneic stem cell transplant patients considered for pentamidine administration. Clin Transplant. 2011 May-Jun;25(3):E271-5. doi: 10.1111/j.1399-0012.2011.01399.x. Epub 2011 Feb 7. [PubMed:21299635 ]
General function:
Involved in monooxygenase activity
Specific function:
Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:
CYP2D6
Uniprot ID:
P10635
Molecular weight:
55768.94
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
  2. Li XQ, Bjorkman A, Andersson TB, Gustafsson LL, Masimirembwa CM: Identification of human cytochrome P(450)s that metabolise anti-parasitic drugs and predictions of in vivo drug hepatic clearance from in vitro data. Eur J Clin Pharmacol. 2003 Sep;59(5-6):429-42. Epub 2003 Aug 12. [PubMed:12920490 ]
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP3A5
Uniprot ID:
P20815
Molecular weight:
57108.065
References
  1. Li XQ, Bjorkman A, Andersson TB, Gustafsson LL, Masimirembwa CM: Identification of human cytochrome P(450)s that metabolise anti-parasitic drugs and predictions of in vivo drug hepatic clearance from in vitro data. Eur J Clin Pharmacol. 2003 Sep;59(5-6):429-42. Epub 2003 Aug 12. [PubMed:12920490 ]
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:
CYP1A1
Uniprot ID:
P04798
Molecular weight:
58164.815
References
  1. Li XQ, Bjorkman A, Andersson TB, Gustafsson LL, Masimirembwa CM: Identification of human cytochrome P(450)s that metabolise anti-parasitic drugs and predictions of in vivo drug hepatic clearance from in vitro data. Eur J Clin Pharmacol. 2003 Sep;59(5-6):429-42. Epub 2003 Aug 12. [PubMed:12920490 ]
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:
CYP1A2
Uniprot ID:
P05177
Molecular weight:
58406.915
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. In the epoxidation of arachidonic acid it generates only 14,15- and 11,12-cis-epoxyeicosatrienoic acids. It is the principal enzyme responsible for the metabolism the anti-cancer drug paclitaxel (taxol).
Gene Name:
CYP2C8
Uniprot ID:
P10632
Molecular weight:
55824.275
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
General function:
Involved in DNA binding
Specific function:
Specifically methylates cytosine 38 in the anticodon loop of tRNA(Asp).
Gene Name:
TRDMT1
Uniprot ID:
O14717
Molecular weight:
44596.17
References
  1. Sun T, Zhang Y: Pentamidine binds to tRNA through non-specific hydrophobic interactions and inhibits aminoacylation and translation. Nucleic Acids Res. 2008 Mar;36(5):1654-64. doi: 10.1093/nar/gkm1180. Epub 2008 Feb 7. [PubMed:18263620 ]