Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02178"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"Phenylacetaldehyde"
|
| rdf:type | |
| drugbank:description |
"
122-78-1
experimental
This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring.
Benzene and Substituted Derivatives
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Polyamines
Enolates
Alpha-hydrogen Aldehydes
Acetals
enolate
alpha-hydrogen aldehyde
acetal
polyamine
aldehyde
logP
1.75
ALOGPS
logS
-1.8
ALOGPS
Water Solubility
2.08e+00 g/l
ALOGPS
logP
1.45
ChemAxon
IUPAC Name
2-phenylacetaldehyde
ChemAxon
Traditional IUPAC Name
phenylacetaldehyde
ChemAxon
Molecular Weight
120.1485
ChemAxon
Monoisotopic Weight
120.057514878
ChemAxon
SMILES
O=CCC1=CC=CC=C1
ChemAxon
Molecular Formula
C8H8O
ChemAxon
InChI
InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
ChemAxon
InChIKey
InChIKey=DTUQWGWMVIHBKE-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
17.07
ChemAxon
Refractivity
36.44
ChemAxon
Polarizability
12.91
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
1
ChemAxon
H Bond Donor Count
0
ChemAxon
pKa (strongest acidic)
14.98
ChemAxon
pKa (strongest basic)
-7
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Melting Point
33.5 °C
PhysProp
Boiling Point
195 °C
PhysProp
logP
1.78
HANSCH,C ET AL. (1995)
ChEBI
16424
PubChem Compound
998
PubChem Substance
46505999
KEGG Compound
C00601
ChemSpider
13876539
PDB
HY1
BE0001222
Primary amine oxidase
Escherichia coli (strain K12)
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423
unknown
Primary amine oxidase
Secondary metabolites biosynthesis, transport and catabolism
The enzyme prefers aromatic over aliphatic amines
tynA
Periplasm
None
5.71
84379.0
Escherichia coli (strain K12)
GenBank Gene Database
D23670
GenBank Protein Database
809499
UniProtKB
P46883
UniProt Accession
AMO_ECOLI
2- phenylethylamine oxidase
Copper amine oxidase precursor
EC 1.4.3.6
Tyramine oxidase
>Copper amine oxidase precursor
MGSPSLYSARKTTLALAVALSFAWQAPVFAHGGEAHMVPMDKTLKEFGADVQWDDYAQLF
TLIKDGAYVKVKPGAQTAIVNGQPLALQVPVVMKDNKAWVSDTFINDVFQSGLDQTFQVE
KRPHPLNALTADEIKQAVEIVKASADFKPNTRFTEISLLPPDKEAVWAFALENKPVDQPR
KADVIMLDGKHIIEAVVDLQNNKLLSWQPIKDAHGMVLLDDFASVQNIINNSEEFAAAVK
KRGITDAKKVITTPLTVGYFDGKDGLKQDARLLKVISYLDVGDGNYWAHPIENLVAVVDL
EQKKIVKIEEGPVVPVPMTARPFDGRDRVAPAVKPMQIIEPEGKNYTITGDMIHWRNWDF
HLSMNSRVGPMISTVTYNDNGTKRKVMYEGSLGGMIVPYGDPDIGWYFKAYLDSGDYGMG
TLTSPIARGKDAPSNAVLLNETIADYTGVPMEIPRAIAVFERYAGPEYKHQEMGQPNVST
ERRELVVRWISTVGNYDYIFDWIFHENGTIGIDAGATGIEAVKGVKAKTMHDETAKDDTR
YGTLIDHNIVGTTHQHIYNFRLDLDVDGENNSLVAMDPVVKPNTAGGPRTSTMQVNQYNI
GNEQDAAQKFDPGTIRLLSNPNKENRMGNPVSYQIIPYAGGTHPVAKGAQFAPDEWIYHR
LSFMDKQLWVTRYHPGERFPEGKYPNRSTHDTGLGQYSKDNESLDNTDAVVWMTTGTTHV
ARAEEWPIMPTEWVHTLLKPWNFFDETPTLGALKKDK
>2274 bp
ATGGGAAGCCCCTCTCTGTATTCTGCCCGTAAAACAACCCTGGCGTTGGCAGTCGCCTTA
AGTTTCGCCTGGCAAGCGCCGGTATTTGCCCACGGTGGTGAAGCGCATATGGTGCCAATG
GATAAAACGCTTAAAGAATTTGGTGCCGATGTGCAGTGGGACGACTACGCCCAGCTCTTT
ACCCTGATTAAAGATGGCGCGTACGTGAAAGTGAAGCCTGGTGCGCAAACAGCAATTGTT
AATGGTCAGCCTCTGGCACTGCAAGTACCGGTAGTGATGAAAGACAATAAAGCCTGGGTT
TCTGACACCTTTATTAACGATGTTTTCCAGTCCGGGCTGGATCAAACTTTCCAGGTAGAA
AAGCGCCCTCACCCACTTAATGCGCTAACTGCGGACGAAATTAAACAGGCCGTTGAAATT
GTTAAAGCTTCCGCGGACTTCAAACCCAATACCCGTTTTACTGAGATCTCCCTGCTACCG
CCAGATAAAGAAGCTGTCTGGGCGTTTGCGCTGGAAAACAAACCGGTTGACCAGCCGCGC
AAAGCCGACGTCATTATGCTCGACGGCAAACATATCATCGAAGCGGTGGTGGATCTGCAA
AACAACAAACTGCTCTCCTGGCAACCCATTAAAGACGCCCACGGTATGGTGTTGCTGGAT
GATTTCGCCAGTGTGCAGAACATTATTAACAACAGTGAAGAATTTGCCGCTGCCGTGAAG
AAACGCGGTATTACTGATGCCGAAAAAGTGATTACCACGCCGCTGACCGTAGTTATTTTC
GATGGTAAAGATGGCCTGAAACAAGATGCCCGGTTGCTCAAAGTCATCATCAGCTATCTT
GATGTCGGTGATGGCAACTACTGGCACATCATCGAAAACCTGGTGGCGGTCGTTGATTTA
GAACAGAAAAAAATCGTTAAGATTGAAGAAGGTCCGGTAGTTCCGGTGCCAATGACCGCA
CGCCCATTTGATGGCCGTGACCGCGTTGCTCCGGCAGTTAAGCCTATGCAAATCATTGAG
CCTGAAGGTAAAAATTACACCATTACTGGCGATATGATTCACTGGCGGAACTGGGATTTT
CACCTCAGCATGAACTCGCGCGTCGGGCCGATGATCTCCACCGTGACTTATAACGACAAT
GGCACAAAACGCAAAGTCATGTACGAAGGTTCTCTCGGCGGCATGATTGTGCCTTACGGT
GATCCTGATATTGGCTGGTACTTTAAAGCGTATCTGGACTCTGGTGACTACGGTATGGGC
ACGCTAACCTCACCAATTGCTCGTGGTAAAGATGCCCCGTCTAACGCAGTGCTCCTTAAT
GAAACCATCGCCGACTACACTGGCGTGCCGATGGAGATCCCTCGGCCTATCGCGGTATTT
GAACGTTATGCCGGGCCGGAGTATAAGCATCAGGAAATGGGCCAGCCCAACGTCAGTACC
GAACGCCGGGAGTTAGTGGTGCGCTGGATCAGTACAGTGGGTAACTATGACTACATTTTT
GACTGGATCTTCCATGAAAACGGCACTATTGGCATCGATGCCGGTGCTACGGGCATCGAA
GCGGTGAAAGGTGTTAAAGCGAAAACCATGCACGATGAGACGGCGAAAGATGACACGCGC
TACGGCACGCTTATCGATCACAATATCGTGGGTACTACACACCAACATATTTATAATTTC
CGCCTCGATCTGGATGTAGATGGCGAGAATAACAGCCTGGTGGCGATGGACCCAGTGGTA
AAACCGAATACTGCCGGTGGCCCACGCACCAGTACCATGCAAGTTAATCAGTACAACATC
GGCAATGAACAGGATGCCGCACAGAAATTTGATCCGGGCACGATTCGTCTGTTGAGTAAC
CCGAACAAAGAGAACCGCATGGGCAATCCGGTTTCCTATCAAATTATTCCTTATGCAGGT
GGTACTCACCCGGTAGCAAAAGGTGCCCAGTTCGCGCCGGACGAGTGGATCTATGATCGT
TTAAGCTTTATGGACAAGCAGCTCTGGGTAACGCGTTATCATCCTGGCGAGCGTTTCCCG
GAAGGCAAATATCCGAACCGTTCTACTCATGACACCGGTCTTGGACAATACAGTAAGGAT
AACGAGTCGCTGGACAACACCGACGCCGTTGTCTGGATGACCACCGGCACCACACATGTG
GCCCGCGCCGAAGAGTGGCCGATTATGCCGACCGAATGGGTACATACTCTGCTGAAACCA
TGGAACTTCTTTGACGAAACGCCAACGCTAGGGGCGCTGAAGAAAGATAAGTGA
PF01179
Cu_amine_oxid
PF02727
Cu_amine_oxidN2
PF02728
Cu_amine_oxidN3
PF07833
Cu_amine_oxidN1
function
cation binding
function
transition metal ion binding
function
copper ion binding
function
binding
function
ion binding
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object