Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02795"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| drugbank:description |
"
100-09-4
experimental
This compound belongs to the p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
P-methoxybenzoic Acids and Derivatives
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Benzoic Acid and Derivatives
Benzoic Acids
Anisoles
Benzoyl Derivatives
Alkyl Aryl Ethers
Carboxylic Acids
Enolates
Polyamines
benzoic acid
anisole
phenol ether
benzoyl
alkyl aryl ether
carboxylic acid
carboxylic acid derivative
polyamine
enolate
ether
logP
1.63
ALOGPS
logS
-1.9
ALOGPS
Water Solubility
2.00e+00 g/l
ALOGPS
logP
1.47
ChemAxon
IUPAC Name
4-methoxybenzoic acid
ChemAxon
Traditional IUPAC Name
P-anisic acid
ChemAxon
Molecular Weight
152.1473
ChemAxon
Monoisotopic Weight
152.047344122
ChemAxon
SMILES
COC1=CC=C(C=C1)C(O)=O
ChemAxon
Molecular Formula
C8H8O3
ChemAxon
InChI
InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
ChemAxon
InChIKey
InChIKey=ZEYHEAKUIGZSGI-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
46.53
ChemAxon
Refractivity
39.78
ChemAxon
Polarizability
14.99
ChemAxon
Rotatable Bond Count
2
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
4.37
ChemAxon
pKa (strongest basic)
-4.8
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Water Solubility
530 mg/L (at 37 °C)
YALKOWSKY,SH & DANNENFELSER,RM (1992)
Melting Point
185 °C
PhysProp
Boiling Point
276.5 °C
PhysProp
logP
1.96
HANSCH,C ET AL. (1995)
pKa
4.47 (at 25 °C)
KORTUM,G ET AL (1961)
ChEBI
1889
PubChem Compound
7478
PubChem Substance
46506515
KEGG Compound
C02519
PDB
ANN
BE0003997
Phospholipase A2
Human
# 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
# 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
Phospholipase A2
Involved in bile acid binding
PA2 catalyzes the calcium-dependent hydrolysis of the 2- acyl groups in 3-sn-phosphoglycerides
PLA2G1B
12q23-q24.1
Secreted
None
7.91
16359.5
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:9030
GeneCards
PLA2G1B
GenBank Gene Database
M21054
GenBank Protein Database
190013
UniProtKB
P04054
UniProt Accession
PA21B_HUMAN
Group IB phospholipase A2
Phosphatidylcholine 2-acylhydrolase
>Phospholipase A2
MKLLVLAVLLTVAAADSGISPRAVWQFRKMIKCVIPGSDPFLEYNNYGCYCGLGGSGTPV
DELDKCCQTHDNCYDQAKKLDSCKFLLDNPYTHTYSYSCSGSAITCSSKNKECEAFICNC
DRNAAICFSKAPYNKAHKNLDTKKYCQS
>447 bp
ATGAAACTCCTTGTGCTAGCTGTGCTGCTCACAGTGGCCGCCGCCGACAGCGGCATCAGC
CCTCGGGCCGTGTGGCAGTTCCGCAAAATGATCAAGTGCGTGATCCCGGGGAGTGACCCC
TTCTTGGAATACAACAACTACGGCTGCTACTGTGGCTTGGGGGGCTCAGGCACCCCCGTG
GATGAACTGGACAAGTGCTGCCAGACACATGACAACTGCTATGACCAGGCCAAGAAGCTG
GACAGCTGTAAATTTCTGCTGGACAACCCGTACACCCACACCTATTCATACTCGTGCTCT
GGCTCGGCAATCACCTGTAGCAGCAAAAACAAAGAGTGTGAGGCCTTCATTTGCAACTGC
GACCGCAACGCTGCCATCTGCTTTTCAAAAGCTCCATATAACAAGGCACACAAGAACCTG
GACACCAAGAAGTATTGTCAGAGTTGA
PF00068
Phospholip_A2_1
function
cation binding
function
calcium ion binding
function
hydrolase activity, acting on ester bonds
function
binding
function
carboxylic ester hydrolase activity
function
lipase activity
function
catalytic activity
function
phospholipase activity
function
phospholipase A2 activity
function
hydrolase activity
function
ion binding
process
primary metabolism
process
lipid metabolism
process
physiological process
process
metabolism
process
lipid catabolism
BE0003768
Group IIE secretory phospholipase A2
Human
# 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
# 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
Group IIE secretory phospholipase A2
Involved in calcium ion binding
PA2 catalyzes the calcium-dependent hydrolysis of the 2- acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids
PLA2G2E
1p36.13
Secreted
None
8.28
15988.5
Human
HUGO Gene Nomenclature Committee (HGNC)
GNC:13414
GeneCards
PLA2G2E
GenBank Gene Database
AF189279
GenBank Protein Database
7108923
UniProtKB
Q9NZK7
UniProt Accession
PA2GE_HUMAN
GIIE sPLA2
Phosphatidylcholine 2-acylhydrolase GIIE
sPLA(2)-IIE
>Group IIE secretory phospholipase A2
MKSPHVLVFLCLLVALVTGNLVQFGVMIEKMTGKSALQYNDYGCYCGIGGSHWPVDQTDW
CCHAHDCCYGRLEKLGCEPKLEKYLFSVSERGIFCAGRTTCQRLTCECDKRAALCFRRNL
GTYNRKYAHYPNKLCTGPTPPC
PF00068
Phospholip_A2_1
function
cation binding
function
calcium ion binding
function
hydrolase activity, acting on ester bonds
function
binding
function
carboxylic ester hydrolase activity
function
lipase activity
function
catalytic activity
function
phospholipase activity
function
phospholipase A2 activity
function
hydrolase activity
function
ion binding
process
primary metabolism
process
lipid metabolism
process
physiological process
process
metabolism
process
lipid catabolism
"
|
| rdfs:label |
"P-Anisic Acid"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object