Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07914"
| Predicate | Value (sorted: none) |
|---|---|
| ns1:description |
"
experimental
This compound belongs to the acetophenones. These are organic compounds containing the acetophenone structure.
Acetophenones
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Acetophenones
Carbocyclic Fatty Acids
Medium-chain Keto Acids and Derivatives
Benzoyl Derivatives
Unsaturated Fatty Acids
Enones
Acryloyl Compounds
Carboxylic Acids
Enolates
Polyamines
Enols
benzoyl
acryloyl-group
enone
ketone
enol
carboxylic acid
carboxylic acid derivative
polyamine
enolate
carbonyl group
logP
1.63
ALOGPS
logS
-2.8
ALOGPS
Water Solubility
3.59e-01 g/l
ALOGPS
logP
1.72
ChemAxon
IUPAC Name
(2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
ChemAxon
Traditional IUPAC Name
(2E,4E)-2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid
ChemAxon
Molecular Weight
218.2054
ChemAxon
Monoisotopic Weight
218.057908808
ChemAxon
SMILES
OC(=O)C(\O)=C/C=C/C(=O)C1=CC=CC=C1
ChemAxon
Molecular Formula
C12H10O4
ChemAxon
InChI
InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-8,14H,(H,15,16)/b7-4+,11-8+
ChemAxon
InChIKey
InChIKey=RDRDHXDYMGUCKE-VCABWLAWSA-N
ChemAxon
Polar Surface Area (PSA)
74.6
ChemAxon
Refractivity
60.71
ChemAxon
Polarizability
21.7
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
3.48
ChemAxon
pKa (strongest basic)
-6.1
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
5462192
PubChem Substance
99444385
ChemSpider
16188846
PDB
HPX
BE0004124
Glutathione S-transferase
Burkholderia xenovorans (strain LB400)
# Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235
unknown
Glutathione S-transferase
Posttranslational modification, protein turnover, chaperones
bphK
None
5.63
22391.1
Burkholderia xenovorans (strain LB400)
GeneCards
bphK
GenBank Gene Database
CP000272
GenBank Protein Database
91692732
UniProtKB
Q59721
UniProt Accession
Q59721_BURXL
SubName: Glutathione S-transferase
>Glutathione S-transferase (BphK)
MKLYYSPGACSLSPHIALREAGLNFELVQVDLASKKTASGQDYLEINPAGYVPCLQLDDG
RTLTEGPAIVQYVADQVPGKQLAPANGSFERYHLQQWLNFISSELHKSFSPLFNPASSDE
WKNAVRQSLNTRLGQVARQLEHAPYLLGDQLSVADIYLFVVLGWSAYVNIDLSPWPSLQA
FQGRVGGREAVQSALRAEGLIKE
>894 bp
ATGTCGTGCATCGCCGGTCTGTTTGGATCGGCGGCGCAGCGATCGGCCGGCTCGGCGTGG
CTGCTGTTCGCCGGATGCGGCGTGCTGCAGGTCGCCCTCAGCTATCTGTTCTGTACCCCG
CTCGAACGGTTCTGGCCACTGTTGCGCTGGCCGGTCCGGCAACCGATGGCGACCGACATC
GTCTACACGTTCATCGTCCGGATCGTACTTTTTCCGCTCGCCGCTTACTTCGAGTACGGA
CTCGTGAAAGCGCTGGTCGAGCGCTGGCTGCTCGCGCATCAGTGGCCGGTGCCGTCTTTG
CTCACACGCATCGCGGACGTCGCGGGGACGCCGCTCGCCGGCTTCCTGATCGGGTTCGTG
ATACTCGACTGTGCCGATTACTGGCGGCACCGGATCTCGCATCGTCTGGGCTGGTGGTAT
GGGCTGCATACGCTACATCATGCCGAGCTGCAGATGACGTTCTGGTCTGACGACCGCTCG
CACCTGCTCGAGGACATCATCACGTACGTGTGGCTTTTCGTCGTCGCGATCGCGATCGGG
ATGCCGGCGCTGCAGTTTCCGTTCGTGATTCTCGGGTTTCGTTTCGTTGGCAGCTTTGCG
CACGCGAATACGCGCGCCCGCTACGGATGGCTAGGCGAGAGACTGCTGATCTCGCCGCAA
TTCCACCGCGCGCATCACTGCCCTGAGATTGCGAGGCGCAAGAGCTGTAATTTCGGCACC
GTGTTGCCGTGGTGGGACATGCTGTTCGGCACCGCGAATTTTACCCACGACGCGCGCGAG
ACCGGAGACCCGACCGCAGATCAGATCATCGCAACGGGCAACTGGTGGCAGCAGCATGTG
GGCGGCGTGCGCCGGATGATCCAGCTCGCGCGCAGGCGACGCCCGGCCCATTGA
PF00043
GST_C
PF02798
GST_N
BE0004125
Catechol 2,3-dioxygenase
Rhodococcus sp. (strain RHA1)
# Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235
unknown
Catechol 2,3-dioxygenase
Amino acid transport and metabolism
RHA1_ro03865
None
4.97
40178.6
Rhodococcus sp. (strain RHA1)
GenBank Gene Database
CP000431
GenBank Protein Database
110816553
UniProtKB
Q0S9X1
UniProt Accession
Q0S9X1_RHOSR
>Catechol 2,3-dioxygenase
MSDARFDIAHLARAELFSPKPQETLDFFTKFLGMYVTHREGQSVYLRGYEDPYPWSLKIT
EAPEAGMGHAAMRTSSPEALERRAKSLTDGNVDGTWSEDQFGYGKTFEYQSPDGHNLQLL
WEAEKYVAPPELRSKILTRPSKKPLQGIPVKRIDHLNLMSSDVTAVKDSFERHLGFRTTE
RVVDGNVEIGAWMSSNLLGHEVACMRDMTGGHGKLHHLAFFYGTGQHNIDAVEMFRDYDI
QIEAGPDKHGITQSQFLYVFEPGGNRIELFGEAGYLHLDPDAETKTWQMSDIDTGLAVGG
AKLPWESYFTYGTPSPLSLDQHIEKYAHFGPGAPDPDALAAELSVPDELEHSRAVADASL
>567 bp
ATGCCCACCGTGGCCGCGCACTGCACCCTCCACCTCGTCTCCGGCCCCGAACCACCCCCA
CCGTCTTCGTGGTCGATTGGCACGCGACCGGACTGGCCCTCGCCGGTGTCGTCCTCGCCG
CCGGCGGCGTCTGGCTCCGGTGGCGATCCCCGCTCCGCAGCACGGACCGAACGAGTTGGG
CCGGAGCGACCGCACCGCCGCGCTGCCTGTGATCCGCCGTTGCCGCCTGCCGACCGAGAG
GAACCCCAGTGCCGACACCCAAACCTGACGACCAGACGACCAGACGACCAGACGATCGTC
AGTCTGAACGCGGTGCGTCAGAGGACAACCGACGACCTACTGTCCGGGCACGTACCACTG
ACGTCGCTGCTGTACCGCCGACGCGACCGAATCGCCGCCGACCTACTCGTCTCCGACGTC
CTCACCACATACATGCGCGGTCACGGGATCGGGCCGGCCGGGGTCATGGTCATGCTCGGC
ATCGCCGACGACGCCCGGGCCCGCGACCCGACCGCCGAACAGCGCGGGCAGATCACCGAC
GCGATCGCCGCGACGAGCGAGCGATAG
PF00903
Glyoxalase
"
|
| rdf:type | |
| rdfs:label |
"(2Z,4E)-2-HYDROXY-6-OXO-6-PHENYLHEXA-2,4-DIENOIC ACID"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object