Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02225"
| Predicate | Value (sorted: none) |
|---|---|
| ns1:description |
"
experimental
This compound belongs to the glycero-3-dithiophosphocholines. These are glycerolipids in which the glycerol moiety is esterified at two positions with a fatty acyl chain, and linked a third position (O3) with a dithiophosphocholine.
Glycero-3-dithiophosphocholines
Organic Compounds
Lipids
Glycero-3-dithiophosphocholines
Fatty Acid Esters
Cholines
Dicarboxylic Acids and Derivatives
Organic Phosphonic Acids and Derivatives
Carboxylic Acid Esters
Ethers
Enolates
Polyamines
fatty acid ester
choline
dicarboxylic acid derivative
phosphonic acid derivative
carboxylic acid ester
carboxylic acid derivative
ether
polyamine
enolate
amine
organonitrogen compound
logP
0.58
ALOGPS
logS
-6.5
ALOGPS
Water Solubility
1.75e-04 g/l
ALOGPS
logP
-0.031
ChemAxon
IUPAC Name
[(6S,9R)-2,2-dimethyl-9,10-bis(pentanoyloxy)-6-sulfanylidene-5,7-dioxa-2-aza-6$l^{5}-phosphadecan-2-ium-6-yl]sulfanide
ChemAxon
Traditional IUPAC Name
[(6S,9R)-2,2-dimethyl-9,10-bis(pentanoyloxy)-6-sulfanylidene-5,7-dioxa-2-aza-6$l^{5}-phosphadecan-2-ium-6-yl]sulfanide
ChemAxon
Molecular Weight
457.585
ChemAxon
Monoisotopic Weight
457.172165781
ChemAxon
SMILES
CCCCC(=O)OC[C@H](CO[P@@]([S-])(=S)OCC[N+](C)(C)C)OC(=O)CCCC
ChemAxon
Molecular Formula
C18H36NO6PS2
ChemAxon
InChI
InChI=1S/C18H36NO6PS2/c1-6-8-10-17(20)22-14-16(25-18(21)11-9-7-2)15-24-26(27,28)23-13-12-19(3,4)5/h16H,6-15H2,1-5H3/t16-/m1/s1
ChemAxon
InChIKey
InChIKey=WEXRBKRFCBLWEL-MRXNPFEDSA-N
ChemAxon
Polar Surface Area (PSA)
71.06
ChemAxon
Refractivity
130.62
ChemAxon
Polarizability
48.58
ChemAxon
Rotatable Bond Count
18
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
0
ChemAxon
pKa (strongest acidic)
1.35
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
447776
PubChem Substance
46505514
ChemSpider
10462882
PDB
PC5
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
hydrolase activity
function
ion binding
function
cation binding
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
"
|
| owl:sameAs | |
| rdf:type | |
| rdfs:label |
"1,2-Di-N-Pentanoyl-Sn-Glycero-3-Dithiophosphocholine"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object