Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02144"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| drugbank:description |
"
experimental
This compound belongs to the phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids.
Phosphatidylinositols
Organic Compounds
Lipids
Glycerophospholipids
Glycerophosphoinositols
Inositol Phosphates
Cyclohexanols
Fatty Acid Esters
Dicarboxylic Acids and Derivatives
Organic Phosphoric Acids
Organophosphate Esters
Carboxylic Acid Esters
1,2-Diols
Ethers
Enolates
Polyamines
inositol phosphate
cyclitol derivative
fatty acid ester
cyclohexanol
organic phosphate
phosphoric acid ester
dicarboxylic acid derivative
cyclic alcohol
secondary alcohol
polyol
carboxylic acid ester
1,2-diol
ether
polyamine
enolate
carboxylic acid derivative
alcohol
logP
7.33
ALOGPS
logS
-6
ALOGPS
Water Solubility
8.01e-04 g/l
ALOGPS
logP
9.52
ChemAxon
IUPAC Name
(2S)-1-(hexadecanoyloxy)-3-{[(S)-((1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphonato)]oxy}propan-2-yl (9E)-octadec-9-enoate
ChemAxon
Traditional IUPAC Name
(2S)-1-(hexadecanoyloxy)-3-{[(S)-((1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl phosphonato)]oxy}propan-2-yl (9E)-octadec-9-enoate
ChemAxon
Molecular Weight
836.0613
ChemAxon
Monoisotopic Weight
835.533654158
ChemAxon
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C\CCCCCCCC
ChemAxon
Molecular Formula
C43H80O13P
ChemAxon
InChI
InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17+/t35-,38-,39-,40+,41+,42-,43-/m0/s1
ChemAxon
InChIKey
InChIKey=PDLAMJKMOKWLAJ-KGUAWZMVSA-M
ChemAxon
Polar Surface Area (PSA)
212.34
ChemAxon
Refractivity
219.76
ChemAxon
Polarizability
98.83
ChemAxon
Rotatable Bond Count
39
ChemAxon
H Bond Acceptor Count
9
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
1.83
ChemAxon
pKa (strongest basic)
-3.6
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
0
ChemAxon
ChEBI
28874
PubChem Compound
46936309
PubChem Substance
46506660
ChemSpider
16744154
PDB
PIE
BE0001505
Phosphatidylinositol transfer protein alpha isoform
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
unknown
Phosphatidylinositol transfer protein alpha isoform
Involved in phosphatidylcholine transmembrane transporter activity
Catalyzes the transfer of PtdIns and phosphatidylcholine between membranes
PITPNA
17p13.3
Cytoplasm
None
6.52
31807.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:9001
GenAtlas
PITPNA
GeneCards
PITPNA
GenBank Gene Database
M73704
GenBank Protein Database
189939
UniProtKB
Q00169
UniProt Accession
PIPNA_HUMAN
PI-TP-alpha
PtdIns transfer protein alpha
PtdInsTP
>Phosphatidylinositol transfer protein alpha isoform
MVLLKEYRVILPVSVDEYQVGQLYSVAEASKNETGGGEGVEVLVNEPYEKDGEKGQYTHK
IYHLQSKVPTFVRMLAPEGALNIHEKAWNAYPYCRTVITNEYMKEDFLIKIETWHKPDLG
TQENVHKLEPEAWKHVEAVYIDIADRSQVLSKDYKAEEDPAKFKSIKTGRGPLGPNWKQE
LVNQKDCPYMCAYKLVTVKFKWWGLQNKVENFIHKQERRLFTNFHRQLFCWLDKWVDLTM
DDIRRMEEETKRQLDEMRQKDPVKGMTADD
>813 bp
ATGGTGCTGCTCAAGGAGTATCGAGTAATCCTGCCTGTGTCTGTAGATGAGTATCAAGTG
GGGCAGCTGTATTCTGTGGCTGAGGCCAGTAAAAATGAAACGGGTGGTGGCGAAGGCGTG
GAGGTCCTGGTGAATGAGCCCTACGAGAAGGACGGTGAGAAAGGCCAGTACACACACAAG
ATCTACCACCTGCAGAGCAAAGTACCCACGTTTGTTCGAATGCTGGCCCCAGAGGGAGCC
CTGAATATACACGAGAAAGCCTGGAATGCTTACCCCTACTGCAGAACCGTTATTACAAAT
GAGTACATGAAAGAAGACTTTCTGATTAAAATTGAAACCTGGCACAAACCAGATCTTGGC
ACGCAGGAGAATGTGCATAAGCTGGAGCCTGAGGCGTGGAAACACGTGGAAGCCGTATAT
ATAGACATTGCAGATCGAAGCCAAGTGCTCAGCAAGGATTACAAGGCAGAGGAAGACCCA
GCAAAATTTAAATCTATCAAAACAGGCCGAGGACCCTTGGGCCCCAATTGGAAGCAAGAG
CTTGTAAACCAGAAGGACTGCCCATATATGTGTGCATACAAACTGGTGACCGTCAAGTTC
AAGTGGTGGGGCCTGCAGAACAAAGTGGAGAACTTCATCCATAAGCAAGAGAGGCGTCTG
TTTACAAACTTCCACAGGCAGCTGTTCTGTTGGCTCGATAAGTGGGTTGACCTGACCATG
GACGACATTCGAAGGATGGAAGAAGAGACGAAGAGACAGCTGGATGAAATGAGACAAAAG
GACCCAGTGAAAGGAATGACAGCAGATGACTAA
PF02121
IP_trans
component
cell
component
intracellular
process
transport
process
physiological process
process
cellular physiological process
"
|
| rdfs:label |
"1,2-Diacyl-Sn-Glycero-3-Phosphoinositol"
|
| 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