Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02232"
Predicate | Value (sorted: none) |
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owl:sameAs | |
owl:sameAs | |
drugbank:description |
"
120-80-9
experimental
This compound belongs to the catechols. These are compounds containing a 1,2-benzenediol moeity.
Catechols
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenols and Derivatives
Polyamines
Enols
polyamine
enol
logP
0.74
ALOGPS
logS
-0.17
ALOGPS
Water Solubility
7.50e+01 g/l
ALOGPS
logP
1.37
ChemAxon
IUPAC Name
benzene-1,2-diol
ChemAxon
Traditional IUPAC Name
1,2-dihydroxybenzene
ChemAxon
Molecular Weight
110.1106
ChemAxon
Monoisotopic Weight
110.036779436
ChemAxon
SMILES
OC1=CC=CC=C1O
ChemAxon
Molecular Formula
C6H6O2
ChemAxon
InChI
InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
ChemAxon
InChIKey
InChIKey=YCIMNLLNPGFGHC-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
40.46
ChemAxon
Refractivity
30.02
ChemAxon
Polarizability
10.69
ChemAxon
Rotatable Bond Count
0
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
9.34
ChemAxon
pKa (strongest basic)
-6.3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Water Solubility
4.61E+005 mg/L (at 25 °C)
YALKOWSKY,SH & DANNENFELSER,RM (1992)
Melting Point
105 °C
PhysProp
Boiling Point
245 °C
PhysProp
logP
0.88
HANSCH,C ET AL. (1995)
logS
0.62
ADME Research, USCD
pKa
9.45 (at 25 °C)
SERJEANT,EP & DEMPSEY,B (1979)
ChEBI
18135
PubChem Compound
289
PubChem Substance
46507748
KEGG Compound
C00090
ChemSpider
13837760
BindingDB
26188
PDB
CAQ
SMP00533
Monoamine oxidase-a deficiency (MAO-A)
DB00118
S-Adenosylmethionine
DB00126
Vitamin C
DB00128
L-Aspartic Acid
DB00135
L-Tyrosine
DB00142
L-Glutamic Acid
DB00368
Norepinephrine
DB00988
Dopamine
DB01235
L-DOPA
DB01373
Calcium
DB01592
Iron
DB01593
Zinc
DB01677
Fumarate
DB01702
2-(3,4-Dihydroxyphenyl)Acetic Acid
DB02232
1,2-Dihydroxybenzene
DB03205
Pyrroloquinoline Quinone
P17735
P17174
P32754
O43708
P16930
P20711
P30838
P14679
P09172
P40126
P11086
P21397
P07327
P46952
Q93099
P14174
P19801
P21964
SMP00429
Disulfiram Action Pathway
DB00118
S-Adenosylmethionine
DB00126
Vitamin C
DB00128
L-Aspartic Acid
DB00135
L-Tyrosine
DB00142
L-Glutamic Acid
DB00368
Norepinephrine
DB00822
Disulfiram
DB00898
Ethanol
DB00988
Dopamine
DB01235
L-DOPA
DB01373
Calcium
DB01592
Iron
DB01593
Zinc
DB01677
Fumarate
DB01702
2-(3,4-Dihydroxyphenyl)Acetic Acid
DB02232
1,2-Dihydroxybenzene
DB03166
Acetic acid
DB03205
Pyrroloquinoline Quinone
P09172
P30837
P17735
P17174
P32754
O43708
P16930
P20711
P30838
P14679
P40126
P11086
P21397
P07327
P46952
Q93099
P14174
P19801
P21964
P00325
P05091
P05181
P04040
Q9NR19
Q9NUB1
SMP00169
Alkaptonuria
DB00118
S-Adenosylmethionine
DB00126
Vitamin C
DB00128
L-Aspartic Acid
DB00135
L-Tyrosine
DB00142
L-Glutamic Acid
DB00368
Norepinephrine
DB00988
Dopamine
DB01235
L-DOPA
DB01373
Calcium
DB01592
Iron
DB01593
Zinc
DB01677
Fumarate
DB01702
2-(3,4-Dihydroxyphenyl)Acetic Acid
DB02232
1,2-Dihydroxybenzene
DB03205
Pyrroloquinoline Quinone
P17735
P17174
P32754
O43708
P16930
P20711
P30838
P14679
P09172
P40126
P11086
P21397
P07327
P46952
Q93099
P14174
P19801
P21964
SMP00498
Dopamine beta-hydroxylase deficiency
DB00118
S-Adenosylmethionine
DB00126
Vitamin C
DB00128
L-Aspartic Acid
DB00135
L-Tyrosine
DB00142
L-Glutamic Acid
DB00368
Norepinephrine
DB00988
Dopamine
DB01235
L-DOPA
DB01373
Calcium
DB01592
Iron
DB01593
Zinc
DB01677
Fumarate
DB01702
2-(3,4-Dihydroxyphenyl)Acetic Acid
DB02232
1,2-Dihydroxybenzene
DB03205
Pyrroloquinoline Quinone
P17735
P17174
P32754
O43708
P16930
P20711
P30838
P14679
P09172
P40126
P11086
P21397
P07327
P46952
Q93099
P14174
P19801
P21964
SMP00190
Hawkinsinuria
DB00118
S-Adenosylmethionine
DB00126
Vitamin C
DB00128
L-Aspartic Acid
DB00135
L-Tyrosine
DB00142
L-Glutamic Acid
DB00368
Norepinephrine
DB00988
Dopamine
DB01235
L-DOPA
DB01373
Calcium
DB01592
Iron
DB01593
Zinc
DB01677
Fumarate
DB01702
2-(3,4-Dihydroxyphenyl)Acetic Acid
DB02232
1,2-Dihydroxybenzene
DB03205
Pyrroloquinoline Quinone
P17735
P17174
P32754
O43708
P16930
P20711
P30838
P14679
P09172
P40126
P11086
P21397
P07327
P46952
Q93099
P14174
P19801
P21964
SMP00218
Tyrosinemia Type I
DB00118
S-Adenosylmethionine
DB00126
Vitamin C
DB00128
L-Aspartic Acid
DB00135
L-Tyrosine
DB00142
L-Glutamic Acid
DB00368
Norepinephrine
DB00988
Dopamine
DB01235
L-DOPA
DB01373
Calcium
DB01592
Iron
DB01593
Zinc
DB01677
Fumarate
DB01702
2-(3,4-Dihydroxyphenyl)Acetic Acid
DB02232
1,2-Dihydroxybenzene
DB03205
Pyrroloquinoline Quinone
P17735
P17174
P32754
O43708
P16930
P20711
P30838
P14679
P09172
P40126
P11086
P21397
P07327
P46952
Q93099
P14174
P19801
P21964
SMP00006
Tyrosine Metabolism
DB00118
S-Adenosylmethionine
DB00126
Vitamin C
DB00128
L-Aspartic Acid
DB00135
L-Tyrosine
DB00142
L-Glutamic Acid
DB00368
Norepinephrine
DB00988
Dopamine
DB01235
L-DOPA
DB01373
Calcium
DB01592
Iron
DB01593
Zinc
DB01677
Fumarate
DB01702
2-(3,4-Dihydroxyphenyl)Acetic Acid
DB02232
1,2-Dihydroxybenzene
DB03205
Pyrroloquinoline Quinone
P17735
P17174
P32754
O43708
P16930
P20711
P30838
P14679
P09172
P40126
P11086
P21397
P07327
P46952
Q93099
P14174
P19801
P21964
SMP00494
Tyrosinemia, transient, of the newborn
DB00118
S-Adenosylmethionine
DB00126
Vitamin C
DB00128
L-Aspartic Acid
DB00135
L-Tyrosine
DB00142
L-Glutamic Acid
DB00368
Norepinephrine
DB00988
Dopamine
DB01235
L-DOPA
DB01373
Calcium
DB01592
Iron
DB01593
Zinc
DB01677
Fumarate
DB01702
2-(3,4-Dihydroxyphenyl)Acetic Acid
DB02232
1,2-Dihydroxybenzene
DB03205
Pyrroloquinoline Quinone
P17735
P17174
P32754
O43708
P16930
P20711
P30838
P14679
P09172
P40126
P11086
P21397
P07327
P46952
Q93099
P14174
P19801
P21964
BE0001459
Catechol 1,2-dioxygenase
Acinetobacter sp. (strain ADP1)
# 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
Catechol 1,2-dioxygenase
Secondary metabolites biosynthesis, transport and catabolism
Catechol + O(2) = cis,cis-muconate
catA
None
4.6
34348.0
Acinetobacter sp. (strain ADP1)
GenBank Gene Database
AF009224
GenBank Protein Database
2996611
UniProtKB
P07773
UniProt Accession
CATA_ACIAD
1,2-CTD
EC 1.13.11.1
>Catechol 1,2-dioxygenase
MEVKIFNTQDVQDFLRVASGLEQEGGNPRVKQIIHRVLSDLYKAIEDLNITSDEYWAGVA
YLNQLGANQEAGLLSPGLGFDHYLDMRMDAEDAALGIENATPRTIEGPLYVAGAPESVGY
ARMDDGSDPNGHTLILHGTIFDADGKPLPNAKVEIWHANTKGFYSHFDPTGEQQAFNMRR
SIITDENGQYRVRTILPAGYGCPPEGPTQQLLNQLGRHGNRPAHIHYFVSADGHRKLTTQ
INVAGDPYTYDDFAYATREGLVVDAVEHTDPEAIKANDVEGPFAEMVFDLKLTRLVDGVD
NQVVDRPRLAV
>936 bp
ATGGAAGTTAAAATATTCAATACTCAGGATGTGCAAGATTTTTTACGTGTTGCAAGCGGA
CTTGAGCAAGAAGGTGGCAATCCGCGTGTAAAGCAGATCATCCATCGTGTGCTTTCAGAT
TTATATAAAGCCATTGAAGATTTGAATATCACTTCAGATGAATACTGGGCAGGTGTGGCA
TATTTAAATCAGCTAGGTGCCAATCAAGAAGCTGGTTTACTCTCGCCAGGCTTGGGTTTT
GACCATTACCTCGATATGCGTATGGATGCCGAAGATGCCGCACTAGGTATTGAAAATGCG
ACACCACGTACCATTGAAGGCCCGCTATACGTGGCAGGTGCGCCTGAATCGGTAGGTTAT
GCGCGCATGGATGACGGAAGTGATCCAAATGGTCATACCCTGATTCTACATGGCACGATC
TTTGATGCAGATGGAAAACCTTTACCCAATGCCAAAGTTGAAATCTGGCATGCCAATACC
AAAGGCTTTTATTCACACTTCGACCCAACAGGCGAGCAGCAGGCGTTCAATATGCGCCGT
AGTATTATTACCGATGAAAACGGTCAGTATCGCGTTCGTACCATTTTGCCTGCGGGTTAT
GGTTGCCCACCAGAAGGTCCAACGCAACAGTTGCTGAATCAGTTGGGCCGTCATGGTAAC
CGCCCTGCGCACATTCACTATTTTGTTTCTGCCGATGGACACCGCAAACTAACTACGCAA
ATTAATGTGGCTGGCGATCCGTACACCTATGACGACTTTGCTTATGCAACCCGTGAAGGC
TTGGTGGTTGATGCAGTGGAACACACCGATCCTGAAGCCATTAAGGCCAATGATGTTGAA
GGCCCATTCGCTGAAATGGTTTTCGATCTAAAATTGACGCGTTTGGTTGATGGTGTAGAT
AACCAAGTTGTTGATCGTCCACGTCTAGCGGTGTAA
PF00775
Dioxygenase_C
PF04444
Dioxygenase_N
function
oxidoreductase activity
function
catechol 1,2-dioxygenase activity
function
ion binding
function
cation binding
function
transition metal ion binding
function
iron ion binding
function
binding
function
ferric iron binding
function
catalytic activity
function
oxidoreductase activity, acting on single donors with incorporation of molecular oxygen
function
oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
function
catechol dioxygenase activity
process
phenylpropanoid metabolism
process
catechol metabolism
process
aromatic compound metabolism
process
physiological process
process
amino acid derivative metabolism
process
metabolism
process
cellular metabolism
process
amino acid and derivative metabolism
BE0001308
Biphenyl-2,3-diol 1,2-dioxygenase
Burkholderia xenovorans (strain LB400)
# 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
Biphenyl-2,3-diol 1,2-dioxygenase
Amino acid transport and metabolism
Shows a preference for catechols with groups immediately adjacent to the hydroxyl substituents
bphC
None
5.99
32471.0
Burkholderia xenovorans (strain LB400)
GenBank Gene Database
X66122
GenBank Protein Database
397884
UniProtKB
P47228
UniProt Accession
BPHC_BURXL
2,3-dihydroxybiphenyl dioxygenase
23OHBP oxygenase
DHBD
EC 1.13.11.39
>Biphenyl-2,3-diol 1,2-dioxygenase
MSIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDL
AFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGA
SEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPD
VTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGR
HTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA
>897 bp
ATGAGCATCAGAAGTTTGGGATACATGGGGTTTGCGGTCAGCGACGTAGCTGCTTGGCGT
TCGTTTCTGACGCAGAAACTGGGCTTGATGGAAGCGGGCACGACCGACAACGGCGACCTG
TTCCGCATCGATTCGAGAGCCTGGCGGATCGCCGTTCAGCAGGGCGAGGTTGACGATCTG
GCCTTTGCCGGCTACGAGGTGGCCGATGCGGCAGGGCTGGCGCAGATGGCTGACAAGCTC
AAACAGGCCGGTATCGCAGTCACCACCGGCGATGCCTCATTGGCCAGGCGCCGCGGGGTG
ACCGGATTGATCACCTTTGCCGACCCGTTTGGCCTGCCGTTGGAAATTTACTATGGCGCC
AGCGAGGTGTTCGAAAAACCGTTCCTGCCTGGTGCGGCCGTGTCGGGTTTCCTGACCGGC
GAGCAAGGGCTGGGGCATTTCGTGCGCTGCGTTCCGGATTCGGACAAGGCGCTGGCGTTT
TATACCGACGTGCTCGGCTTCCAGTTGTCTGACGTCATCGACATGAAAATGGGGCCGGAC
GTGACGGTTCCTGCGTACTTCCTGCACTGCAACGAACGCCACCACACCCTGGCAATTGCG
GCATTCCCGCTGCCAAAACGCATTCATCACTTCATGCTCGAAGTCGCCTCGCTCGATGAC
GTCGGCTTTGCATTTGATCGGGTTGACGCGGACGGCTTGATCACCTCCACGCTGGGGCGC
CACACCAATGACCACATGGTGTCGTTCTATGCCTCGACCCCGTCCGGAGTAGAGGTCGAG
TATGGCTGGAGTGCCCGTACCGTTGACCGCTCCTGGGTTGTGGTGAGGCACGACAGTCCG
AGCATGTGGGGCCACAAGTCTGTGCGCGACAAAGCAGCTGCGCGCAACAAAGCATGA
PF00903
Glyoxalase
function
catalytic activity
function
ion binding
function
cation binding
function
transition metal ion binding
function
iron ion binding
function
ferrous iron binding
function
binding
process
metabolism
process
cellular metabolism
process
aromatic compound metabolism
process
physiological process
"
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rdfs:label |
"1,2-Dihydroxybenzene"
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rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt
The resource appears as object in 18 triples