Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03451"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the vitamin d and derivatives. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.
Vitamin D and Derivatives
Organic Compounds
Lipids
Steroids and Steroid Derivatives
Vitamin D and Derivatives
Sesterterpenes
Cyclohexanols
Tertiary Alcohols
Cyclic Alcohols and Derivatives
Ethers
Polyamines
cyclohexanol
tertiary alcohol
cyclic alcohol
secondary alcohol
polyamine
ether
alcohol
logP
5.69
ALOGPS
logS
-4.9
ALOGPS
Water Solubility
6.32e-03 g/l
ALOGPS
logP
4.36
ChemAxon
IUPAC Name
(1S,3R,5Z)-5-{2-[(1S,3aR,4Z,7aR)-1-[(1S)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
ChemAxon
Traditional IUPAC Name
(1S,3R,5Z)-5-{2-[(1S,3aR,4Z,7aR)-1-[(1S)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
ChemAxon
Molecular Weight
460.689
ChemAxon
Monoisotopic Weight
460.355260024
ChemAxon
SMILES
CCC(O)(CC)CCCO[C@@H](C)[C@H]1CC[C@@H]2\C(CCC[C@@]12C)=C/C=C1/C[C@H](O)C[C@@H](O)C1=C
ChemAxon
Molecular Formula
C29H48O4
ChemAxon
InChI
InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11-,23-12-/t21-,24-,25+,26+,27+,28-/m0/s1
ChemAxon
InChIKey
InChIKey=KLZOTDOJMRMLDX-UWVZFVHNSA-N
ChemAxon
Polar Surface Area (PSA)
69.92
ChemAxon
Refractivity
137.52
ChemAxon
Polarizability
56.07
ChemAxon
Rotatable Bond Count
9
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
14.25
ChemAxon
pKa (strongest basic)
-2.8
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936681
PubChem Substance
46505581
PDB
KH1
BE0000779
Vitamin D3 receptor
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
Vitamin D3 receptor
Involved in transcription factor activity
Nuclear hormone receptor. VDR mediates the action of vitamin D3 by controlling the expression of hormone sensitive genes
VDR
12q13.11
Nucleus
None
6.5
48290.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:12679
GenAtlas
VDR
GeneCards
VDR
GenBank Gene Database
J03258
GenBank Protein Database
340203
IUPHAR
605
Guide to Pharmacology
90
UniProtKB
P11473
UniProt Accession
VDR_HUMAN
1,25-dihydroxyvitamin D3 receptor
VDR
>Vitamin D3 receptor
MEAMAASTSLPDPGDFDRNVPRICGVCGDRATGFHFNAMTCEGCKGFFRRSMKRKALFTC
PFNGDCRITKDNRRHCQACRLKRCVDIGMMKEFILTDEEVQRKREMILKRKEEEALKDSL
RPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGGGSHPSRPNSRHTPSFSG
DSSSSCSDHCITSSDMMDSSSFSNLDLSEEDSDDPSVTLELSQLSMLPHLADLVSYSIQK
VIGFAKMIPGFRDLTSEDQIVLLKSSAIEVIMLRSNESFTMDDMSWTCGNQDYKYRVSDV
TKAGHSLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLS
NTLQTYIRCRHPPPGSHLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLVLE
VFGNEIS
>1284 bp
ATGGAGGCAATGGCGGCCAGCACTTCCCTGCCTGACCCTGGAGACTTTGACCGGAACGTG
CCCCGGATCTGTGGGGTGTGTGGAGACCGAGCCACTGGCTTTCACTTCAATGCTATGACC
TGTGAAGGCTGCAAAGGCTTCTTCAGGCGAAGCATGAAGCGGAAGGCACTATTCACCTGC
CCCTTCAACGGGGACTGCCGCATCACCAAGGACAACCGACGCCACTGCCAGGCCTGCCGG
CTCAAACGCTGTGTGGACATCGGCATGATGAAGGAGTTCATTCTGACAGATGAGGAAGTG
CAGAGGAAGCGGGAGATGATCCTGAAGCGGAAGGAGGAGGAGGCCTTGAAGGACAGTCTG
CGGCCCAAGCTGTCTGAGGAGCAGCAGCGCATCATTGCCATACTGCTGGACGCCCACCAT
AAGACCTACGACCCCACCTACTCCGACTTCTGCCAGTTCCGGCCTCCAGTTCGTGTGAAT
GATGGTGGAGGGAGCCATCCTTCCAGGCCCAACTCCAGACACACTCCCAGCTTCTCTGGG
GACTCCTCCTCCTCCTGCTCAGATCACTGTATCACCTCTTCAGACATGATGGACTCGTCC
AGCTTCTCCAATCTGGATCTGAGTGAAGAAGATTCAGATGACCCTTCTGTGACCCTAGAG
CTGTCCCAGCTCTCCATGCTGCCCCACCTGGCTGACCTGGTCAGTTACAGCATCCAAAAG
GTCATTGGCTTTGCTAAGATGATACCAGGATTCAGAGACCTCACCTCTGAGGACCAGATC
GTACTGCTGAAGTCAAGTGCCATTGAGGTCATCATGTTGCGCTCCAATGAGTCCTTCACC
ATGGACGACATGTCCTGGACCTGTGGCAACCAAGACTACAAGTACCGCGTCAGTGACGTG
ACCAAAGCCGGACACAGCCTGGAGCTGATTGAGCCCCTCATCAAGTTCCAGGTGGGACTG
AAGAAGCTGAACTTGCATGAGGAGGAGCATGTCCTGCTCATGGCCATCTGCATCGTCTCC
CCAGATCGTCCTGGGGTGCAGGACGCCGCGCTGATTGAGGCCATCCAGGACCGCCTGTCC
AACACACTGCAGACGTACATCCGCTGCCGCCACCCGCCCCCGGGCAGCCACCTGCTCTAT
GCCAAGATGATCCAGAAGCTAGCCGACCTGCGCAGCCTCAATGAGGAGCACTCCAAGCAG
TACCGCTGCCTCTCCTTCCAGCCTGAGTGCAGCATGAAGCTAACGCCCCTTGTGCTCGAA
GTGTTTGGCAATGAGATCTCCTGA
PF00104
Hormone_recep
PF00105
zf-C4
component
nucleus
component
organelle
component
membrane-bound organelle
component
intracellular membrane-bound 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 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
process
regulation of metabolism
"
|
| owl:sameAs | |
| rdfs:label |
"1alpha,25-Dihydroxyl-20-Epi-22-Oxa-24,26,27-Trihomovitamin D3"
|
| 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