Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08260"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the oxepanes. These are compounds containing an oxepane ring, which is a a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.
Oxepanes
Organic Compounds
Heterocyclic Compounds
Oxepanes
Piperidines
Tertiary Amines
1,2-Diols
Secondary Alcohols
Organic Thiocarbonic Acid Derivatives
Ethers
Polyamines
piperidine
thiocarbonic acid derivative
1,2-diol
tertiary amine
polyol
secondary alcohol
ether
polyamine
amine
alcohol
organonitrogen compound
logP
1.31
ALOGPS
logS
-2.6
ALOGPS
Water Solubility
8.05e-01 g/l
ALOGPS
logP
1.4
ChemAxon
IUPAC Name
(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
ChemAxon
Traditional IUPAC Name
(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
ChemAxon
Molecular Weight
332.459
ChemAxon
Monoisotopic Weight
332.176978084
ChemAxon
SMILES
[H][C@@]12CO[C@@]([H])(N1C(=S)NCCCCCCCC)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O
ChemAxon
Molecular Formula
C15H28N2O4S
ChemAxon
InChI
InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15(22)17-10-9-21-14(17)13(20)12(19)11(10)18/h10-14,18-20H,2-9H2,1H3,(H,16,22)/t10-,11+,12-,13+,14+/m0/s1
ChemAxon
InChIKey
InChIKey=LFSNQOFOMJLHIW-MEBFFEOJSA-N
ChemAxon
Polar Surface Area (PSA)
85.19
ChemAxon
Refractivity
87.5
ChemAxon
Polarizability
36.35
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
12.49
ChemAxon
pKa (strongest basic)
-3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
24963032
PubChem Substance
99444731
PDB
NCW
BE0001810
Beta-glucosidase A
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
# 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
Beta-glucosidase A
Carbohydrate transport and metabolism
Hydrolysis of terminal, non-reducing beta-D- glucose residues with release of beta-D-glucose
bglA
Cytoplasmic
None
5.64
51549.0
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
GenBank Gene Database
X74163
GenBank Protein Database
395291
UniProtKB
Q08638
UniProt Accession
BGLA_THEMA
Beta-D- glucoside glucohydrolase
Cellobiase
EC 3.2.1.21
Gentiobiase
>Beta-glucosidase A
MNVKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNR
WKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIY
HWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVH
APGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVR
FMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLV
KFDPDAPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVV
SEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVD
YSTQKRIVKDSGYWYSNVVKNNGLED
>1341 bp
ATGAACGTGAAAAAGTTCCCTGAAGGATTCCTCTGGGGTGTTGCAACAGCTTCCTACCAG
ATCGAGGGTTCTCCCCTCGCAGACGGAGCTGGTATGTCTATCTGGCACACCTTCTCCCAT
ACTCCTGGAAATGTAAAGAACGGTGACACGGGAGATGTGGCCTGCGACCACTACAACAGA
TGGAAAGAGGACATTGAAATCATAGAGAAACTCGGAGTAAAGGCTTACAGATTTTCAATC
AGCTGGCCAAGAATACTTCCGGAAGGAACAGGAAGGGTGAATCAGAAAGGACTGGATTTT
TACAACAGGATCATAGACACCCTGCTGGAAAAAGGTATCACACCCTTTGTGACCATCTAT
CACTGGGATCTTCCCTTCGCTCTTCAGCTGAAAGGAGGATGGGCGAACAGAGAAATAGCG
GATTGGTTCGCAGAATACTCAAGGGTTCTCTTTGAAAATTTCGGTGATCGTGTGAAGAAC
TGGATCACCTTGAACGAACCGTGGGTTGTTGCCATAGTGGGGCATCTGTACGGAGTCCAC
GCTCCTGGAATGAGAGATATTTACGTGGCTTTCCGAGCTGTTCACAATCTCTTGAGGGCA
CACGCCAGAGCGGTGAAAGTGTTCAGGGAAACCGTGAAAGATGGAAAGATCGGAATAGTT
TTCAACAATGGATATTTCGAACCTGCGAGTGAAAAAGAAGAAGACATCAGAGCGGTGAGA
TTCATGCATCAGTTCAACAACTATCCTCTCTTTCTCAATCCGATCTACAGAGGAGATTAC
CCGGAGCTCGTTCTGGAATTTGCCAGAGAGTATCTACCGGAGAATTACAAAGATGACATG
TCCGAGATACAGGAAAAGATCGACTTTGTTGGATTGAACTATTACTCCGGTCATTTGGTG
AAGTTCGATCCAGATGCACCAGCTAAGGTCTCTTTCGTTGAAAGGGATCTTCCAAAAACA
GCCATGGGATGGGAGATCGTTCCAGAAGGAATCTACTGGATCCTGAAGAAGGTGAAAGAA
GAATACAACCCACCAGAGGTTTACATCACAGAGAATGGGGCTGCTTTTGACGACGTAGTT
AGTGAAGATGGAAGAGTTCACGATCAAAACAGAATCGATTATTTGAAGGCCCACATTGGT
CAGGCATGGAAGGCCATACAGGAGGGAGTGCCGCTTAAAGGTTACTTCGTCTGGTCGCTC
CTCGACAATTTCGAATGGGCAGAGGGATATTCCAAGAGATTTGGTATTGTGTATGTAGAC
TACAGCACTCAAAAACGCATCGTAAAAGACAGTGGGTACTGGTACTCGAATGTGGTTAAA
AACAACGGTCTGGAAGACTGA
PF00232
Glyco_hydro_1
function
hydrolase activity, acting on glycosyl bonds
function
hydrolase activity, hydrolyzing O-glycosyl compounds
function
catalytic activity
function
hydrolase activity
process
carbohydrate metabolism
process
physiological process
process
metabolism
process
macromolecule metabolism
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object