Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07426"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| rdfs:label |
"[1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)"
|
| ns1:description |
"
experimental
This compound belongs to the m-terphenyls. These are terphenyls whose structure contains the 1,3-diphenylbenzene skeleton.
m-Terphenyls
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Terphenyls
Biphenyls and Derivatives
Phenol Ethers
Alkyl Aryl Ethers
Organic Phosphonic Acids
Polyamines
biphenyl
phenol ether
alkyl aryl ether
phosphonic acid derivative
phosphonic acid
polyamine
ether
logP
1.84
ALOGPS
logS
-3.9
ALOGPS
Water Solubility
5.26e-02 g/l
ALOGPS
logP
2.49
ChemAxon
IUPAC Name
{1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphonoethyl}phosphonic acid
ChemAxon
Traditional IUPAC Name
1-hydroxy-2-[3-(3-phenylphenyl)phenoxy]-1-phosphonoethylphosphonic acid
ChemAxon
Molecular Weight
450.3155
ChemAxon
Monoisotopic Weight
450.06334064
ChemAxon
SMILES
OC(COC1=CC=CC(=C1)C1=CC=CC(=C1)C1=CC=CC=C1)(P(O)(O)=O)P(O)(O)=O
ChemAxon
Molecular Formula
C20H20O8P2
ChemAxon
InChI
InChI=1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
ChemAxon
InChIKey
InChIKey=NWIARQRYIRVYCM-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
144.52
ChemAxon
Refractivity
111.04
ChemAxon
Polarizability
42.21
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
0.65
ChemAxon
pKa (strongest basic)
-4.9
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
16122556
PubChem Substance
99443897
ChemSpider
17279475
PDB
B76
BE0003350
Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)
Escherichia coli (strain K12)
# 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
Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific)
Involved in transferase activity
Generates undecaprenyl pyrophosphate (UPP) from isopentenyl pyrophosphate (IPP). UPP is the precursor of glycosyl carrier lipid in the biosynthesis of bacterial cell wall polysaccharide components such as peptidoglycan and lipopolysaccharide
uppS
None
6.96
28444.0
Escherichia coli (strain K12)
GenBank Gene Database
U00096
UniProtKB
P60472
UniProt Accession
UPPS_ECOLI
Di-trans,poly-cis-decaprenylcistransferase
EC 2.5.1.31
UDS
Undecaprenyl diphosphate synthase
UPP synthetase
>Undecaprenyl pyrophosphate synthetase
MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANN
GIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRL
QERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQH
VCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRE
RRFGGTEPGDETA
>762 bp
GTGATGTTGTCTGCTACTCAACCACTTAGCGAAAAATTGCCAGCGCATGGCTGCCGTCAT
GTTGCGATCATTATGGACGGCAATGGCCGCTGGGCAAAAAAGCAAGGGAAGATTCGTGCC
TTTGGGCATAAAGCCGGGGCAAAATCCGTCCGCCGGGCTGTCTCTTTTGCGGCCAACAAC
GGTATTGAGGCGTTAACGCTGTATGCCTTTAGTAGTGAAAACTGGAACCGACCAGCGCAG
GAAGTCAGTGCGTTAATGGAACTGTTTGTGTGGGCGCTCGATAGCGAAGTAAAAAGTCTG
CACCGACATAACGTGCGTCTGCGTATTATTGGCGATACCAGTCGCTTTAACTCGCGTTTG
CAAGAACGTATTCGTAAATCTGAAGCGCTAACAGCCGGGAATACCGGTCTGACGCTGAAT
ATTGCGGCGAACTACGGTGGACGTTGGGATATAGTCCAGGGAGTCAGGCAACTGGCTGAA
AAGGTGCAGCAAGGAAACCTGCAACCAGATCAGATAGATGAAGAGATGCTAAACCAGCAT
GTCTGTATGCATGAACTGGCCCCTGTAGATTTAGTAATTAGGACTGGGGGGGAGCATCGC
ATTAGTAACTTTTTGCTTTGGCAAATTGCCTATGCCGAACTTTACTTTACAGATGTTCTC
TGGCCCGATTTCGATGAACAAGACTTTGAAGGGGCGTTAAATGCCTTTGCTAATCGAGAG
CGTCGTTTCGGCGGCACCGAGCCCGGTGATGAAACAGCCTGA
PF01255
Prenyltransf
function
transferase activity
function
catalytic activity
process
metabolism
process
physiological process
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object