Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04466"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"SR12813"
|
| drugbank:description |
"
126411-39-0
experimental
This compound belongs to the cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
Cumenes
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Cumenes
Phenols and Derivatives
Phosphonic Acid Esters
Polyamines
Enols
Acetals
phenol derivative
phosphonic acid ester
phosphonic acid derivative
polyamine
enol
acetal
logP
4.97
ALOGPS
logS
-3.9
ALOGPS
Water Solubility
5.81e-02 g/l
ALOGPS
logP
6.75
ChemAxon
IUPAC Name
diethyl [2-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(diethoxyphosphoryl)ethenyl]phosphonate
ChemAxon
Traditional IUPAC Name
diethyl 2-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(diethoxyphosphoryl)ethenylphosphonate
ChemAxon
Molecular Weight
504.5336
ChemAxon
Monoisotopic Weight
504.240576722
ChemAxon
SMILES
CCOP(=O)(OCC)C(=CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC
ChemAxon
Molecular Formula
C24H42O7P2
ChemAxon
InChI
InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3
ChemAxon
InChIKey
InChIKey=YQLJDECYQDRSBI-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
91.29
ChemAxon
Refractivity
133.2
ChemAxon
Polarizability
53.62
ChemAxon
Rotatable Bond Count
13
ChemAxon
H Bond Acceptor Count
3
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
10.42
ChemAxon
pKa (strongest basic)
-5.1
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
0
ChemAxon
PubChem Compound
446313
PubChem Substance
46506324
KEGG Compound
C15628
PDB
SRL
IUPHAR
2763
Guide to Pharmacology
2763
BE0000956
Nuclear receptor subfamily 1 group I member 2
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
Nuclear receptor subfamily 1 group I member 2
Involved in transcription factor activity
Orphan receptor; its natural ligand is probably pregnane. Binds to a response element in the CYP3A4 and ABCB1/MDR1 genes promoter. Activates its expression in response to a wide variety of endobiotics and xenobiotics
NR1I2
3q12-q13.3
Nucleus
None
8.44
49762.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:7968
GenAtlas
NR1I2
GeneCards
NR1I2
GenBank Gene Database
AF061056
GenBank Protein Database
3511138
IUPHAR
606
Guide to Pharmacology
90
UniProtKB
O75469
UniProt Accession
NR1I2_HUMAN
Orphan nuclear receptor PAR1
Pregnane X receptor
Steroid and xenobiotic receptor
SXR
>Orphan nuclear receptor PXR
MEVRPKESWNHADFVHCEDTESVPGKPSVNADEEVGGPQICRVCGDKATGYHFNVMTCEG
CKGFFRRAMKRNARLRCPFRKGACEITRKTRRQCQACRLRKCLESGMKKEMIMSDEAVEE
RRALIKRKKSERTGTQPLGVQGLTEEQRMMIRELMDAQMKTFDTTFSHFKNFRLPGVLSS
GCELPESLQAPSREEAAKWSQVRKDLCSLKVSLQLRGEDGSVWNYKPPADSGGKEIFSLL
PHMADMSTYMFKGIISFAKVISYFRDLPIEDQISLLKGAAFELCQLRFNTVFNAETGTWE
CGRLSYCLEDTAGGFQQLLLEPMLKFHYMLKKLQLHEEEYVLMQAISLFSPDRPGVLQHR
VVDQLQEQFAITLKSYIECNRPQPAHRFLFLKIMAMLTELRSINAQHTQRLLRIQDIHPF
ATPLMQELFGITGS
>1305 bp
CTGGAGGTGAGACCCAAAGAAAGCTGGAACCATGCTGACTTTGTACACTGTGAGGACACA
GAGTCTGTTCCTGGAAAGCCCAGTGTCAACGCAGATGAGGAAGTCGGAGGTCCCCAAATC
TGCCGTGTATGTGGGGACAAGGCCACTGGCTATCACTTCAATGTCATGACATGTGAAGGA
TGCAAGGGCTTTTTCAGGAGGGCCATGAAACGCAACGCCCGGCTGAGGTGCCCCTTCCGG
AAGGGCGCCTGCGAGATCACCCGGAAGACCCGGCGACAGTGCCAGGCCTGCCGCCTGCGC
AAGTGCCTGGAGAGCGGCATGAAGAAGGAGATGATCATGTCCGACGAGGCCGTGGAGGAG
AGGCGGGCCTTGATCAAGCGGAAGAAAAGTGAACGGACAGGGACTCAGCCACTGGGAGTG
CAGGGGCTGACAGAGGAGCAGCGGATGATGATCAGGGAGCTGATGGACGCTCAGATGAAA
ACCTTTGACACTACCTTCTCCCATTTCAAGAATTTCCGGCTGCCAGGGGTGCTTAGCAGT
GGCTGCGAGTTGCCAGAGTCTCTGCAGGCCCCATCGAGGGAAGAAGCTGCCAAGTGGAGC
CAGGTCCGGAAAGATCTGTGCTCTTTGAAGGTCTCTCTGCAGCTGCGGGGGGAGGATGGC
AGTGTCTGGAACTACAAACCCCCAGCCGACAGTGGCGGGAAAGAGATCTTCTCCCTGCTG
CCCCACATGGCTGACATGTCAACCTACATGTTCAAAGGCATCATCAGCTTTGCCAAAGTC
ATCTCCTACTTCAGGGACTTGCCCATCGAGGACCAGATCTCCCTGCTGAAGGGGGCCGCT
TTCGAGCTGTGTCAACTGAGATTCAACACAGTGTTCAACGCGGAGACTGGAACCTGGGAG
TGTGGCCGGCTGTCCTACTGCTTGGAAGACACTGCAGGTGGCTTCCAGCAACTTCTACTG
GAGCCCATGCTGAAATTCCACTACATGCTGAAGAAGCTGCAGCTGCATGAGGAGGAGTAT
GTGCTGATGCAGGCCATCTCCCTCTTCTCCCCAGACCGCCCAGGTGTGCTGCAGCACCGC
GTGGTGGACCAGCTGCAGGAGCAATTCGCCATTACTCTGAAGTCCTACATTGAATGCAAT
CGGCCCCAGCCTGCTCATAGGTTCTTGTTCCTGAAGATCATGGCTATGCTCACCGAGCTC
CGCAGCATCAATGCTCAGCACACCCAGCGGCTGCTGCGCATCCAGGACATACACCCCTTT
GCTACGCCCCTCATGCAGGAGTTGTTCGGCATCACAGGTAGCTGA
PF00104
Hormone_recep
PF00105
zf-C4
component
membrane-bound organelle
component
intracellular membrane-bound organelle
component
nucleus
component
organelle
function
signal transducer activity
function
receptor activity
function
nucleic acid binding
function
steroid hormone receptor activity
function
transcription factor activity
function
ligand-dependent nuclear receptor activity
function
DNA binding
function
binding
process
regulation of metabolism
process
regulation of cellular metabolism
process
regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism
process
regulation of transcription
process
regulation of transcription, DNA-dependent
process
regulation of biological process
process
regulation of physiological process
"
|
| owl:sameAs | |
| 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