Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03827"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
Fatty Acid Esters
Organic Compounds
Lipids
Fatty Acid Esters
Cholines
Dicarboxylic Acids and Derivatives
Phosphonic Acid Esters
Carboxylic Acid Esters
Enolates
Ethers
Polyamines
phosphonic acid ester
dicarboxylic acid derivative
phosphonic acid derivative
carboxylic acid ester
carboxylic acid derivative
polyamine
ether
enolate
amine
organonitrogen compound
logP
-0.01
ALOGPS
logS
-5.6
ALOGPS
Water Solubility
1.16e-03 g/l
ALOGPS
logP
-1.5
ChemAxon
IUPAC Name
(R)-(2-(trimethylazaniumyl)ethyl [(3R)-3,4-bis(hexanoyloxy)butyl]phosphonate)
ChemAxon
Traditional IUPAC Name
(R)-(2-(trimethylaminio)ethyl (3R)-3,4-bis(hexanoyloxy)butylphosphonate)
ChemAxon
Molecular Weight
451.5344
ChemAxon
Monoisotopic Weight
451.269889215
ChemAxon
SMILES
CCCCCC(=O)OC[C@@H](CC[P@@]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
ChemAxon
Molecular Formula
C21H42NO7P
ChemAxon
InChI
InChI=1S/C21H42NO7P/c1-6-8-10-12-20(23)27-18-19(29-21(24)13-11-9-7-2)14-17-30(25,26)28-16-15-22(3,4)5/h19H,6-18H2,1-5H3/t19-/m1/s1
ChemAxon
InChIKey
InChIKey=BRTDPJPTKQNAET-LJQANCHMSA-N
ChemAxon
Polar Surface Area (PSA)
101.96
ChemAxon
Refractivity
126.88
ChemAxon
Polarizability
50.35
ChemAxon
Rotatable Bond Count
20
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
0
ChemAxon
pKa (strongest acidic)
1.27
ChemAxon
pKa (strongest basic)
-6.7
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936799
PubChem Substance
46505578
PDB
3PC
BE0001560
Phospholipase C
Bacillus cereus
# 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
Phospholipase C
Involved in hydrolase activity, acting on ester bonds
Required, with sphingomyelinase, to effect target cell lysis (hemolysis)
plc
Cytoplasmic
None
7.93
32383.0
Bacillus cereus
GenBank Gene Database
X64141
GenBank Protein Database
312906
UniProtKB
P09598
UniProt Accession
PHLC_BACCE
Cereolysin A
EC 3.1.4.3
Phosphatidylcholine cholinephosphohydrolase
Phospholipase C precursor
PLC
>Phospholipase C precursor
MKKKVLALAAAITVVAPLQSVAFAHENDGGSKIKIVHRWSAEDKHKEGVNSHLWIVNRAI
DIMSRNTTLVKQDRVAQLNEWRTELENGIYAADYENPYYDNSTFASHFYDPDNGKTYIPF
AKQAKETGAKYFKLAGESYKNKDMKQAFFYLGLSLHYLGDVNQPMHAANFTNLSYPQGFH
SKYENFVDTIKDNYKVTDGNGYWNWKGTNPEEWIHGAAVVAKQDYSGIVNDNTKDWFVKA
AVSQEYADKWRAEVTPMTGKRLMDAQRVTAGYIQLWFDTYGDR
>852 bp
ATGAAAAAGAAAGTACTTGCTTTAGCAGCAGCTATTACAGTAGTAGCTCCTTTACAAAGC
GTTGCATTTGCTCATGAAAATGATGGGGGAAGTAAAATAAAAATAGTTCACCGCTGGTCT
GCTGAAGATAAACATAAAGAAGGTGTAAATTCTCATTTATGGATTGTAAACCGTGCGATT
GATATTATGTCTCGCAATACAACACTTGTAAAACAAGATCGAGTTGCACAATTAAATGAA
TGGCGTACGGAGTTAGAGAACGGTATTTATGCTGCTGACTATGAAAATCCTTATTATGAT
AATAGCACATTTGCTTCACATTTCTATGATCCAGACAATGGAAAAACATATATTCCATTT
GCAAAGCAGGCAAAAGAAACTGGCGCTAAATATTTTAAATTAGCTGGTGAATCATACAAA
AATAAAGATATGAAACAAGCATTCTTCTATTTAGGATTATCTCTTCATTATTTAGGAGAT
GTAAACCAACCGATGCATGCGGCAAACTTTACAAATCTTTCATATCCACAAGGATTCCAT
TCTAAATATGAAAACTTTGTAGATACGATAAAAGATAATTATAAAGTAACGGATGGAAAT
GGATATTGGAACTGGAAAGGTACAAATCCAGAAGAGTGGATTCATGGAGCGGCAGTAGTA
GCGAAACAAGATTACTCTGGAATTGTAAATGATAATACGAAAGATTGGTTCGTAAAAGCA
GCTGTGTCACAAGAATATGCAGATAAATGGCGCGCTGAAGTTACACCAATGACAGGTAAG
CGATTAATGGATGCACAACGTGTTACTGCTGGATACATTCAGCTTTGGTTTGATACGTAC
GGAGATCGTTAA
PF00882
Zn_dep_PLPC
function
transition metal ion binding
function
zinc ion binding
function
hydrolase activity, acting on ester bonds
function
carboxylic ester hydrolase activity
function
lipase activity
function
phospholipase activity
function
binding
function
phospholipase C activity
function
catalytic activity
function
hydrolase activity
function
ion binding
function
cation binding
"
|
| owl:sameAs | |
| rdfs:label |
"(3s)-3,4-Di-N-Hexanoyloxybutyl-1-Phosphocholine"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object