Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07596"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the steroids and steroid derivatives. These are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.
Steroids and Steroid Derivatives
Organic Compounds
Lipids
Steroids and Steroid Derivatives
Phenanthrenes and Derivatives
Tetralins
Anisoles
Alkyl Aryl Ethers
Organic Sulfites
Sulfuric Acid Amide Esters
Nitriles
Polyamines
phenanthrene
tetralin
anisole
phenol ether
alkyl aryl ether
benzene
sulfuric acid amide ester
sulfuric acid derivative
organic sulfite
polyamine
nitrile
ether
carbonitrile
organonitrogen compound
logP
3.9
ALOGPS
logS
-4.8
ALOGPS
Water Solubility
6.59e-03 g/l
ALOGPS
logP
3.24
ChemAxon
IUPAC Name
(1S,10S,11S,14R,15R)-14-(cyanomethyl)-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl sulfamate
ChemAxon
Traditional IUPAC Name
(1S,10S,11S,14R,15R)-14-(cyanomethyl)-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-5-yl sulfamate
ChemAxon
Molecular Weight
404.523
ChemAxon
Monoisotopic Weight
404.176978084
ChemAxon
SMILES
[H][C@]1(CC#N)CC[C@@]2([H])[C@]3([H])CCC4=CC(OS(N)(=O)=O)=C(OC)C=C4[C@@]3([H])CC[C@]12C
ChemAxon
Molecular Formula
C21H28N2O4S
ChemAxon
InChI
InChI=1S/C21H28N2O4S/c1-21-9-7-15-16(18(21)6-4-14(21)8-10-22)5-3-13-11-20(27-28(23,24)25)19(26-2)12-17(13)15/h11-12,14-16,18H,3-9H2,1-2H3,(H2,23,24,25)/t14-,15+,16-,18+,21-/m1/s1
ChemAxon
InChIKey
InChIKey=NTSPHKOMJMBWOU-NNKXXINSSA-N
ChemAxon
Polar Surface Area (PSA)
102.41
ChemAxon
Refractivity
106.17
ChemAxon
Polarizability
44.39
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
10.5
ChemAxon
pKa (strongest basic)
-4.9
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
11188898
PubChem Substance
99444067
ChemSpider
9363982
PDB
CTF
BE0000322
Carbonic anhydrase 2
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
Carbonic anhydrase 2
Inorganic ion transport and metabolism
Reversible hydration of carbon dioxide
CA2
8q22
Cytoplasm
None
7.47
29115.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:1373
GenAtlas
CA2
GeneCards
CA2
GenBank Gene Database
M77181
GenBank Protein Database
179780
UniProtKB
P00918
UniProt Accession
CAH2_HUMAN
CA-II
Carbonate dehydratase II
Carbonic anhydrase C
Carbonic anhydrase II
EC 4.2.1.1
>Carbonic anhydrase 2
SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILN
NGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLV
HWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPR
GLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMV
DNWRPAQPLKNRQIKASFK
>783 bp
ATGTCCCATCACTGGGGGTACGGCAAACACAACGGACCTGAGCACTGGCATAAGGACTTC
CCCATTGCCAAGGGAGAGCGCCAGTCCCCTGTTGACATCGACACTCATACAGCCAAGTAT
GACCCTTCCCTGAAGCCCCTGTCTGTTTCCTATGATCAAGCAACTTCCCTGAGGATCCTC
AACAATGGTCATGCTTTCAACGTGGAGTTTGATGACTCTCAGGACAAAGCAGTGCTCAAG
GGAGGACCCCTGGATGGCACTTACAGATTGATTCAGTTTCACTTTCACTGGGGTTCACTT
GATGGACAAGGTTCAGAGCATACTGTGGATAAAAAGAAATATGCTGCAGAACTTCACTTG
GTTCACTGGAACACCAAATATGGGGATTTTGGGAAAGCTGTGCAGCAACCTGATGGACTG
GCCGTTCTAGGTATTTTTTTGAAGGTTGGCAGCGCTAAACCGGGCCTTCAGAAAGTTGTT
GATGTGCTGGATTCCATTAAAACAAAGGGCAAGAGTGCTGACTTCACTAACTTCGATCCT
CGTGGCCTCCTTCCTGAATCCTTGGATTACTGGACCTACCCAGGCTCACTGACCACCCCT
CCTCTTCTGGAATGTGTGACCTGGATTGTGCTCAAGGAACCCATCAGCGTCAGCAGCGAG
CAGGTGTTGAAATTCCGTAAACTTAACTTCAATGGGGAGGGTGAACCCGAAGAACTGATG
GTGGACAACTGGCGCCCAGCTCAGCCACTGAAGAACAGGCAAATCAAAGCTTCCTTCAAA
TAA
PF00194
Carb_anhydrase
function
lyase activity
function
ion binding
function
cation binding
function
transition metal ion binding
function
zinc ion binding
function
carbon-oxygen lyase activity
function
binding
function
hydro-lyase activity
function
carbonate dehydratase activity
function
catalytic activity
process
physiological process
process
one-carbon compound metabolism
process
metabolism
process
cellular metabolism
"
|
| rdf:type | |
| rdfs:label |
"(17beta)-17-(cyanomethyl)-2-methoxyestra-1(10),2,4-trien-3-yl sulfamate"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object