Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03565"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"1-O-Octyl-2-Heptylphosphonyl-Sn-Glycero-3-Phosphoethanolamine"
|
| rdf:type | |
| owl:sameAs | |
| ns1:description |
"
experimental
This compound belongs to the phosphoethanolamines. These are compounds containing a phosphate linked to the second carbon of an ethanolamine.
Phosphoethanolamines
Organic Compounds
Organophosphorus Compounds
Organic Phosphoric Acids and Derivatives
Organophosphate Esters
Organic Phosphoric Acids
Phosphonic Acid Esters
Organic Phosphonic Acids
Polyamines
Ethers
Monoalkylamines
organic phosphate
phosphonic acid ester
phosphonic acid
phosphonic acid derivative
ether
polyamine
amine
primary amine
primary aliphatic amine
organonitrogen compound
logP
2.7
ALOGPS
logS
-2.8
ALOGPS
Water Solubility
8.06e-01 g/l
ALOGPS
logP
2.34
ChemAxon
IUPAC Name
{[(2S)-1-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-3-(octyloxy)propan-2-yl]oxy}(heptyl)phosphinic acid
ChemAxon
Traditional IUPAC Name
[(2S)-1-{[2-aminoethoxy(hydroxy)phosphoryl]oxy}-3-(octyloxy)propan-2-yl]oxy(heptyl)phosphinic acid
ChemAxon
Molecular Weight
489.5207
ChemAxon
Monoisotopic Weight
489.262040445
ChemAxon
SMILES
CCCCCCCCOC[C@@H](CO[P@](O)(=O)OCCN)O[P@@](O)(=O)CCCCCCC
ChemAxon
Molecular Formula
C20H45NO8P2
ChemAxon
InChI
InChI=1S/C20H45NO8P2/c1-3-5-7-9-10-12-15-26-18-20(19-28-31(24,25)27-16-14-21)29-30(22,23)17-13-11-8-6-4-2/h20H,3-19,21H2,1-2H3,(H,22,23)(H,24,25)/t20-/m0/s1
ChemAxon
InChIKey
InChIKey=RCCNUBYROFOKAU-FQEVSTJZSA-N
ChemAxon
Polar Surface Area (PSA)
137.54
ChemAxon
Refractivity
122.05
ChemAxon
Polarizability
53.96
ChemAxon
Rotatable Bond Count
23
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
0.75
ChemAxon
pKa (strongest basic)
10
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936718
PubChem Substance
46504601
PDB
GEL
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
ion binding
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
process
primary metabolism
process
lipid metabolism
process
physiological process
process
metabolism
process
lipid catabolism
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object