Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07036"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| rdfs:label |
"(3aS,4R,9bR)-2,2-difluoro-4-(4-hydroxyphenyl)-6-(methoxymethyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol"
|
| ns1:description |
"
experimental
This compound belongs to the benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring.
Benzopyrans
Organic Compounds
Heterocyclic Compounds
Benzopyrans
Benzylethers
Alkyl Aryl Ethers
Phenols and Derivatives
Polyols
Enols
Dialkyl Ethers
Polyamines
Alkyl Fluorides
Organofluorides
alkyl aryl ether
phenol derivative
benzene
polyol
enol
polyamine
ether
dialkyl ether
organofluoride
alkyl halide
alkyl fluoride
organohalogen
logP
3.6
ALOGPS
logS
-3.9
ALOGPS
Water Solubility
4.13e-02 g/l
ALOGPS
logP
3.47
ChemAxon
IUPAC Name
(2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol
ChemAxon
Traditional IUPAC Name
(2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol
ChemAxon
Molecular Weight
362.3672
ChemAxon
Monoisotopic Weight
362.132965538
ChemAxon
SMILES
[H][C@@]12CC(F)(F)C[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1COC)C1=CC=C(O)C=C1
ChemAxon
Molecular Formula
C20H20F2O4
ChemAxon
InChI
InChI=1S/C20H20F2O4/c1-25-10-12-6-14(24)7-15-16-8-20(21,22)9-17(16)18(26-19(12)15)11-2-4-13(23)5-3-11/h2-7,16-18,23-24H,8-10H2,1H3/t16-,17-,18-/m0/s1
ChemAxon
InChIKey
InChIKey=GPFRMIHXGMVMGF-BZSNNMDCSA-N
ChemAxon
Polar Surface Area (PSA)
58.92
ChemAxon
Refractivity
92.66
ChemAxon
Polarizability
35.7
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
9.31
ChemAxon
pKa (strongest basic)
-4.1
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
16758226
PubChem Substance
99443507
ChemSpider
24682221
PDB
3AS
BE0000792
Estrogen receptor beta
Human
# 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
Estrogen receptor beta
Involved in transcription factor activity
Nuclear hormone receptor. Binds estrogens with an affinity similar to that of ESR1, and activates expression of reporter genes containing estrogen response elements (ERE) in an estrogen-dependent manner. Isoform beta-cx lacks ligand binding ability and has no or only very low ere binding activity resulting in the loss of ligand-dependent transactivation ability. DNA- binding by ESR1 and ESR2 is rapidly lost at 37 degrees Celsius in the absence of ligand while in the presence of 17 beta-estradiol and 4-hydroxy-tamoxifen loss in DNA-binding at elevated temperature is more gradual
ESR2
14q23.2
Nucleus
None
8.55
59217.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:3468
GenAtlas
ESR2
GeneCards
ESR2
GenBank Gene Database
AB006590
GenBank Protein Database
2911152
IUPHAR
621
Guide to Pharmacology
107
UniProtKB
Q92731
UniProt Accession
ESR2_HUMAN
ER-beta
>Estrogen receptor beta
MDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYSPAVMNYSIPS
NVTNLEGGPGRQTTSPNVLWPTPGHLSPLVVHRQLSHLYAEPQKSPWCEARSLEHTLPVN
RETLKRKVSGNRCASPVTGPGSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGH
NDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRLVRRQRSADEQLH
CAGKAKRSGGHAPRVRELLLDALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTK
LADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDL
VLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVTATQDA
DSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMK
CKNVVPVYDLLLEMLNAHVLRGCKSSITGSECSPAEDSKSKEGSQNPQSQ
>1593 bp
ATGGATATAAAAAACTCACCATCTAGCCTTAATTCTCCTTCCTCCTACAACTGCAGTCAA
TCCATCTTACCCCTGGAGCACGGCTCCATATACATACCTTCCTCCTATGTAGACAGCCAC
CATGAATATCCAGCCATGACATTCTATAGCCCTGCTGTGATGAATTACAGCATTCCCAGC
AATGTCACTAACTTGGAAGGTGGGCCTGGTCGGCAGACCACAAGCCCAAATGTGTTGTGG
CCAACACCTGGGCACCTTTCTCCTTTAGTGGTCCATCGCCAGTTATCACATCTGTATGCG
GAACCTCAAAAGAGTCCCTGGTGTGAAGCAAGATCGCTAGAACACACCTTACCTGTAAAC
AGAGAGACACTGAAAAGGAAGGTTAGTGGGAACCGTTGCGCCAGCCCTGTTACTGGTCCA
GGTTCAAAGAGGGATGCTCACTTCTGCGCTGTCTGCAGCGATTACGCATCGGGATATCAC
TATGGAGTCTGGTCGTGTGAAGGATGTAAGGCCTTTTTTAAAAGAAGCATTCAAGGACAT
AATGATTATATTTGTCCAGCTACAAATCAGTGTACAATCGATAAAAACCGGCGCAAGAGC
TGCCAGGCCTGCCGACTTCGGAAGTGTTACGAAGTGGGAATGGTGAAGTGTGGCTCCCGG
AGAGAGAGATGTGGGTACCGCCTTGTGCGGAGACAGAGAAGTGCCGACGAGCAGCTGCAC
TGTGCCGGCAAGGCCAAGAGAAGTGGCGGCCACGCGCCCCGAGTGCGGGAGCTGCTGCTG
GACGCCCTGAGCCCCGAGCAGCTAGTGCTCACCCTCCTGGAGGCTGAGCCGCCCCATGTG
CTGATCAGCCGCCCCAGTGCGCCCTTCACCGAGGCCTCCATGATGATGTCCCTGACCAAG
TTGGCCGACAAGGAGTTGGTACACATGATCAGCTGGGCCAAGAAGATTCCCGGCTTTGTG
GAGCTCAGCCTGTTCGACCAAGTGCGGCTCTTGGAGAGCTGTTGGATGGAGGTGTTAATG
ATGGGGCTGATGTGGCGCTCAATTGACCACCCCGGCAAGCTCATCTTTGCTCCAGATCTT
GTTCTGGACAGGGATGAGGGGAAATGCGTAGAAGGAATTCTGGAAATCTTTGACATGCTC
CTGGCAACTACTTCAAGGTTTCGAGAGTTAAAACTCCAACACAAAGAATATCTCTGTGTC
AAGGCCATGATCCTGCTCAATTCCAGTATGTACCCTCTGGTCACAGCGACCCAGGATGCT
GACAGCAGCCGGAAGCTGGCTCACTTGCTGAACGCCGTGACCGATGCTTTGGTTTGGGTG
ATTGCCAAGAGCGGCATCTCCTCCCAGCAGCAATCCATGCGCCTGGCTAACCTCCTGATG
CTCCTGTCCCACGTCAGGCATGCGAGTAACAAGGGCATGGAACATCTGCTCAACATGAAG
TGCAAAAATGTGGTCCCAGTGTATGACCTGCTGCTGGAGATGCTGAATGCCCACGTGCTT
CGCGGGTGCAAGTCCTCCATCACGGGGTCCGAGTGCAGCCCGGCAGAGGACAGTAAAAGC
AAAGAGGGCTCCCAGAACCCACAGTCTCAGTGA
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
binding
function
steroid hormone receptor activity
function
ion binding
function
transcription factor activity
function
steroid binding
function
cation binding
function
ligand-dependent nuclear receptor activity
function
transition metal ion binding
function
DNA binding
function
zinc ion binding
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
process
regulation of cellular metabolism
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object