Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02746"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"Phthalic Acid"
|
| rdf:type | |
| drugbank:description |
"
88-99-3
experimental
Michael Diamantoglou, Gerhard Meyer, "Process for the production of water-insoluble fibers of cellulose monoesters of maleic acid, succinic acid and phthalic acid, having an extremely high absorbability for water and physiological liquids." U.S. Patent US4734239, issued April, 1941.
This compound belongs to the o-phthalic acid and derivatives. These are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 3.
o-Phthalic Acid and Derivatives
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Benzoic Acid and Derivatives
Benzoic Acids
Benzoyl Derivatives
Dicarboxylic Acids and Derivatives
Carboxylic Acids
Enolates
Polyamines
benzoic acid
benzoyl
dicarboxylic acid derivative
carboxylic acid
enolate
carboxylic acid derivative
polyamine
logP
1.22
ALOGPS
logS
-1.7
ALOGPS
Water Solubility
3.12e+00 g/l
ALOGPS
logP
1.29
ChemAxon
IUPAC Name
benzene-1,2-dicarboxylic acid
ChemAxon
Traditional IUPAC Name
phthalic acid
ChemAxon
Molecular Weight
166.1308
ChemAxon
Monoisotopic Weight
166.02660868
ChemAxon
SMILES
OC(=O)C1=CC=CC=C1C(O)=O
ChemAxon
Molecular Formula
C8H6O4
ChemAxon
InChI
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
ChemAxon
InChIKey
InChIKey=XNGIFLGASWRNHJ-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
74.6
ChemAxon
Refractivity
40.57
ChemAxon
Polarizability
14.95
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
2.94
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Water Solubility
7010 mg/L (at 25 °C)
YALKOWSKY,SH & DANNENFELSER,RM (1992)
Melting Point
230 dec °C
PhysProp
logP
0.73
HANSCH,C ET AL. (1995)
logS
-2.11
ADME Research, USCD
pKa
2.76 (at 25 °C)
SERJEANT,EP & DEMPSEY,B (1979)
ChEBI
29069
PubChem Compound
1017
PubChem Substance
46506083
KEGG Compound
C01606
ChemSpider
992
PDB
PHT
Wikipedia
Phthalic_Acid
BE0001336
Nicotinate-nucleotide pyrophosphorylase [carboxylating]
Mycobacterium tuberculosis
# 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
Nicotinate-nucleotide pyrophosphorylase [carboxylating]
Coenzyme transport and metabolism
Nicotinate D-ribonucleotide + diphosphate + CO(2) = pyridine-2,3-dicarboxylate + 5-phospho-alpha-D-ribose 1- diphosphate
nadC
None
4.88
29951.0
Mycobacterium tuberculosis
GenBank Gene Database
BX842577
GenBank Protein Database
2117242
UniProtKB
O06594
UniProt Accession
NADC_MYCTU
EC 2.4.2.19
QAPRTase
Quinolinate phosphoribosyltransferase [decarboxylating]
>Nicotinate-nucleotide pyrophosphorylase [carboxylating]
MGLSDWELAAARAAIARGLDEDLRYGPDVTTLATVPASATTTASLVTREAGVVAGLDVAL
LTLNEVLGTNGYRVLDRVEDGARVPPGEALMTLEAQTRGLLTAERTMLNLVGHLSGIATA
TAAWVDAVRGTKAKIRDTRKTLPGLRALQKYAVRTGGGVNHRLGLGDAALIKDNHVAAAG
SVVDALRAVRNAAPDLPCEVEVDSLEQLDAVLPEKPELILLDNFAVWQTQTAVQRRDSRA
PTVMLESSGGLSLQTAATYAETGVDYLAVGALTHSVRVLDIGLDM
>858 bp
ATGGGGTTATCCGACTGGGAGCTGGCTGCGGCTCGAGCAGCAATCGCGCGTGGGCTCGAC
GAGGACCTCCGGTACGGCCCGGATGTCACCACATTGGCGACGGTGCCTGCCAGTGCGACG
ACCACCGCATCGCTGGTGACCCGGGAGGCCGGTGTGGTTGCCGGATTGGATGTCGCGCTG
CTGACGCTGAACGAAGTCCTGGGCACCAACGGTTATCGGGTGCTCGACCGCGTCGAGGAC
GGCGCCCGGGTGCCGCCGGGAGAGGCACTTATGACGCTGGAAGCCCAAACGCGCGGATTG
TTGACCGCCGAGCGCACCATGTTGAACCTGGTCGGTCACCTGTCGGGAATCGCCACCGCG
ACGGCCGCGTGGGTCGATGCTGTGCGCGGGACCAAAGCGAAAATCCGCGATACCCGTAAG
ACGCTGCCCGGCCTGCGCGCGCTGCAAAAATACGCGGTGCGTACCGGTGGCGGCGTCAAC
CATCGGCTGGGGTTGGGTGATGCCGCGCTAATCAAGGACAACCACGTTGCCGCCGCCGGA
TCCGTGGTAGACGCGCTACGTGCGGTGCGAAATGCTGCACCCGATCTGCCGTGCGAGGTG
GAAGTGGACTCGCTTGAGCAGCTCGATGCCGTGCTGCCGGAAAAACCCGAGCTGATCCTG
CTGGACAATTTTGCGGTGTGGCAGACGCAGACCGCGGTGCAGCGTCGGGACTCGCGCGCG
CCCACCGTCATGCTGGAGTCATCCGGTGGGCTCAGCCTGCAGACGGCGGCGACCTACGCC
GAAACCGGGGTGGACTACCTGGCGGTCGGGGCGCTCACACACTCAGTGCGCGTGCTCGAC
ATCGGCTTGGATATGTAG
PF01729
QRPTase_C
PF02749
QRPTase_N
function
transferase activity, transferring pentosyl groups
function
catalytic activity
function
nicotinate-nucleotide diphosphorylase (carboxylating) activity
function
transferase activity
function
transferase activity, transferring glycosyl groups
process
cofactor metabolism
process
coenzyme metabolism
process
coenzyme biosynthesis
process
pyridine nucleotide biosynthesis
process
physiological process
process
NAD biosynthesis
process
metabolism
process
cellular metabolism
BE0001042
Solute carrier organic anion transporter family member 2B1
Human
inhibitor
# Kobayashi D, Nozawa T, Imai K, Nezu J, Tsuji A, Tamai I: Involvement of human organic anion transporting polypeptide OATP-B (SLC21A9) in pH-dependent transport across intestinal apical membrane. J Pharmacol Exp Ther. 2003 Aug;306(2):703-8. Epub 2003 Apr 30. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/12724351
unknown
Solute carrier organic anion transporter family member 2B1
Involved in anion transporter activity
Mediates the Na(+)-independent transport of organic anions such as taurocholate, the prostaglandins PGD2, PGE1, PGE2, leukotriene C4, thromboxane B2 and iloprost
SLCO2B1
11q13
Membrane; multi-pass membrane protein
118-138
186-206
225-245
277-297
371-391
412-432
443-463
557-577
597-617
651-671
8.39
76700.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:10962
GenAtlas
SLCO2B1
GeneCards
SLCO2B1
GenBank Gene Database
AB026256
GenBank Protein Database
5006263
UniProtKB
O94956
UniProt Accession
SO2B1_HUMAN
OATP-B
OATP-RP2
OATPRP2
Organic anion transporter B
Organic anion transporter polypeptide-related protein 2
Solute carrier family 21 member 9
>Solute carrier organic anion transporter family member 2B1
MGPRIGPAGEVPQVPDKETKATMGTENTPGGKASPDPQDVRPSVFHNIKLFVLCHSLLQL
AQLMISGYLKSSISTVEKRFGLSSQTSGLLASFNEVGNTALIVFVSYFGSRVHRPRMIGY
GAILVALAGLLMTLPHFISEPYRYDNTSPEDMPQDFKASLCLPTTSAPASAPSNGNCSSY
TETQHLSVVGIMFVAQTLLGVGGVPIQPFGISYIDDFAHNSNSPLYLGILFAVTMMGPGL
AFGLGSLMLRLYVDINQMPEGGISLTIKDPRWVGAWWLGFLIAAGAVALAAIPYFFFPKE
MPKEKRELQFRRKVLAVTDSPARKGKDSPSKQSPGESTKKQDGLVQIAPNLTVIQFIKVF
PRVLLQTLRHPIFLLVVLSQVCLSSMAAGMATFLPKFLERQFSITASYANLLIGCLSFPS
VIVGIVVGGVLVKRLHLGPVGCGALCLLGMLLCLFFSLPLFFIGCSSHQIAGITHQTSAH
PGLELSPSCMEACSCPLDGFNPVCDPSTRVEYITPCHAGCSSWVVQDALDNSQVFYTNCS
CVVEGNPVLAGSCDSTCSHLVVPFLLLVSLGSALACLTHTPSFMLILRGVKKEDKTLAVG
IQFMFLRILAWMPSPVIHGSAIDTTCVHWALSCGRRAVCRYYNNDLLRNRFIGLQFFFKT
GSVICFALVLAVLRQQDKEARTKESRSSPAVEQQLLVSGPGKKPEDSRV
>2130 bp
ATGGGACCCAGGATAGGGCCAGCGGGTGAGGTACCCCAGGTACCAGACAAGGAAACCAAA
GCCACAATGGGCACAGAAAACACACCTGGAGGCAAAGCCAGCCCAGACCCTCAGGACGTG
CGGCCAAGTGTGTTCCATAACATCAAGCTGTTCGTTCTGTGCCACAGCCTGCTGCAGCTG
GCGCAGCTCATGATCTCCGGCTACCTAAAGAGCTCCATCTCCACAGTGGAGAAGCGCTTC
GGCCTCTCCAGCCAGACGTCGGGGCTGCTGGCCTCCTTCAACGAGGTGGGGAACACAGCC
TTGATTGTGTTTGTGAGCTATTTTGGCAGCCGGGTGCACCGACCCCGAATGATTGGCTAT
GGGGCTATCCTTGTGGCCCTGGCGGGCCTGCTCATGACTCTCCCGCACTTCATCTCGGAG
CCATACCGCTACGACAACACCAGCCCTGAGGATATGCCACAGGACTTCAAGGCTTCCCTG
TGCCTGCCCACAACCTCGGCCCCAGCCTCGGCCCCCTCCAATGGCAACTGCTCAAGCTAC
ACAGAAACCCAGCATCTGAGTGTGGTGGGGATCATGTTCGTGGCACAGACCCTGCTGGGC
GTGGGCGGGGTGCCCATTCAGCCCTTTGGCATCTCCTACATCGATGACTTTGCCCACAAC
AGCAACTCGCCCCTCTACCTCGGGATCCTGTTTGCAGTGACCATGATGGGGCCAGGCCTG
GCCTTTGGGCTGGGCAGCCTCATGCTGCGCCTTTATGTGGACATTAACCAGATGCCAGAA
GGTGGTATCAGCCTGACCATAAAGGACCCCCGATGGGTGGGTGCCTGGTGGCTGGGTTTC
CTCATCGCTGCCGGTGCAGTGGCCCTGGCTGCCATCCCCTACTTCTTCTTCCCCAAGGAA
ATGCCCAAGGAAAAACGTGAGCTTCAGTTTCGGCGAAAGGTCTTAGCAGTCACAGACTCA
CCTGCCAGGAAGGGCAAGGACTCTCCCTCTAAGCAGAGCCCTGGGGAGTCCACGAAGAAG
CAGGATGGCCTAGTCCAGATTGCACCAAACCTGACTGTGATCCAGTTCATTAAAGTCTTC
CCCAGGGTGCTGCTGCAGACCCTACGCCACCCCATCTTCCTGCTGGTGGTCCTGTCCCAG
GTATGCTTGTCATCCATGGCTGCGGGCATGGCCACCTTCCTGCCCAAGTTCCTGGAGCGC
CAGTTTTCCATCACAGCCTCCTACGCCAACCTGCTCATCGGCTGCCTCTCCTTCCCTTCG
GTCATCGTGGGCATCGTGGTGGGTGGCGTCCTGGTCAAGCGGCTCCACCTGGGCCCTGTG
GGATGCGGTGCCCTTTGCCTGCTGGGGATGCTGCTGTGCCTCTTCTTCAGCCTGCCGCTC
TTCTTTATCGGCTGCTCCAGCCACCAGATTGCGGGCATCACACACCAGACCAGTGCCCAC
CCTGGGCTGGAGCTGTCTCCAAGCTGCATGGAGGCCTGCTCCTGCCCATTGGACGGCTTT
AACCCTGTCTGCGACCCCAGCACTCGTGTGGAATACATCACACCCTGCCACGCAGGCTGC
TCAAGCTGGGTGGTCCAGGATGCTCTGGACAACAGCCAGGTTTTCTACACCAACTGCAGC
TGCGTGGTGGAGGGCAACCCCGTGCTGGCAGGATCCTGCGACTCAACGTGCAGCCATCTG
GTGGTGCCCTTCCTGCTCCTGGTCAGCCTGGGCTCGGCCCTGGCCTGTCTCACCCACACA
CCCTCCTTCATGCTCATCCTAAGAGGAGTGAAGAAAGAAGACAAGACTTTGGCTGTGGGC
ATCCAGTTCATGTTCCTGAGGATTTTGGCCTGGATGCCCAGCCCCGTGATCCACGGCAGC
GCCATCGACACCACCTGTGTGCACTGGGCCCTGAGCTGTGGGCGTCGAGCTGTCTGTCGC
TACTACAATAATGACCTGCTCCGAAACCGGTTCATCGGCCTCCAGTTCTTCTTCAAAACA
GGTTCTGTGATCTGCTTCGCCTTAGTTTTGGCTGTCCTGAGGCAGCAGGACAAAGAGGCA
AGGACCAAAGAGAGCAGATCCAGCCCTGCCGTAGAGCAGCAATTGCTAGTGTCGGGGCCA
GGGAAGAAGCCAGAGGATTCCCGAGTGTGA
PF03137
OATP
component
membrane
component
cell
function
transporter activity
process
physiological process
process
cellular physiological process
process
transport
"
|
| 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